6-(4,5-Dihydro-3-Methyl-5-Oxo-1H-Pyrazol-1-Yl)-1,3-Naphthalenedisulfonic Acid

CAS: 7277-87-4 | C14H12N2O7S2

Loading 3D structure...

CAS Registry Number: 7277-87-4

Molecular Formula: C14H12N2O7S2

Molecular Mass: 384.39 g/mol

6-(4,5-Dihydro-3-Methyl-5-Oxo-1H-Pyrazol-1-Yl)-1,3-Naphthalenedisulfonic Acid

1,3-Naphthalenedisulfonic acid, 6-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-

1,3-Naphthalenedisulfonic acid, 6-(3-methyl-5-oxo-2-pyrazolin-1-yl)-

6-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-1,3-naphthalenedisulfonic acid

CC1=NN(c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)C(=O)C1

InChI=1S/C14H12N2O7S2/c1-8-4-14(17)16(15-8)10-2-3-12-9(5-10)6-11(24(18,19)20)7-13(12)25(21,22)23/h2-3,5-7H,4H2,1H3,(H,18,19,20)(H,21,22,23)

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	384.39 g/mol	CAS Common Chemistry
	384.39100000000013 g/mol	RDKit
	384.0085927239999 g/mol	RDKit
Canonical SMILES	O=C1N(N=C(C)C1)C2=CC=C3C(=C2)C=C(C=C3S(=O)(=O)O)S(=O)(=O)O	CAS Common Chemistry
InChI	InChI=1S/C14H12N2O7S2/c1-8-4-14(17)16(15-8)10-2-3-12-9(5-10)6-11(24(18,19)20)7-13(12)25(21,22)23/h2-3,5-7H,4H2,1H3,(H,18,19,20)(H,21,22,23)	CAS Common Chemistry
InChI Key	InChIKey=FDUGPNDWCQRTAP-UHFFFAOYSA-N	CAS Common Chemistry
Name	6-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-1,3-naphthalenedisulfonic acid	CAS Common Chemistry
Heavy Atom Count	25	RDKit
Hydrogen Bond Acceptors	6	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	3	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	141.41 Å²	RDKit
LogP	1.4458000000000002	RDKit
Molar Refractivity	88.78920000000004	RDKit