1-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)piperazine

C₁₄H₁₈N₄CAS 401566-79-8242.33 g/mol

Open in Covalent MOL file

Secondary amine Tertiary amine

Properties

Molecular formula: C₁₄H₁₈N₄
Molar mass: 242.33 g/mol
Exact mass: 242.1531 Da
logP: 1.59Crippen estimate
Polar surface area: 33.1 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

401566-79-8

SMILES

CC1=NN(C(=C1)N2CCNCC2)C3=CC=CC=C3

InChIKey

FBCUUXMVVOANMV-UHFFFAOYSA-N

InChI

InChI=1S/C14H18N4/c1-12-11-14(17-9-7-15-8-10-17)18(16-12)13-5-3-2-4-6-13/h2-6,11,15H,7-10H2,1H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.41 (m, J = 7.7, 1.6 Hz, 2H), 7.41 (m, J = 7.7 Hz, 2H), 7.31 (m, J = 7.7, 1.6 Hz, 1H), 5.38 (s, 1H), 3.24 (t, J = 7.0 Hz, 4H), 3.06 (t, J = 7.0 Hz, 4H), 2.55 (s, 3H), 1.20 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 151.6, 148.8, 140.7, 129.5, 125.6, 120.5, 90.1, 51.0, 46.5, 23.2.

[M + H]+

[M + H]+ Calcd for C14H19N4 243.1604

[M + Na]+

[M + Na]+ Calcd for C14H18N4Na 265.1424

[M − H]−

[M − H]− Calcd for C14H17N4 241.1459

Elemental analysis

Anal. Calcd for C14H18N4: C, 69.39; H, 7.49; N, 23.12.

Weigh it out

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Names and synonyms

1 name

1-(3-Methyl-1-phenyl-5-pyrazolyl)piperazine

Work with 1-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)piperazine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,5-Dimethyl-1-phenylpyrazole1131-16-450 % similar 5-Chloro-3-methyl-1-phenyl-1H-pyrazole1131-17-549 % similar 5-Amino-3-methyl-1-phenylpyrazole1131-18-648 % similar Teneligliptin906093-29-646 % similar Phenylpiperazine92-54-641 % similar 1-(3-Methylphenyl)piperazine41186-03-241 % similar 1-(2,6-Dimethylphenyl)piperazine1012-91-540 % similar 2-Mepp39512-51-140 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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