4-Iodopyrazole

CAS: 3469-69-0 · C3H3IN2

2D Structure

Loading 3D structure...

CAS Registry Number

3469-69-0

SMILES

Ic1cn[nH]c1

InChI Key

LLNQWPTUJJYTTE-UHFFFAOYSA-N

InChI

InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	193.98 g/mol	CAS Common Chemistry
	193.97500000000002 g/mol	RDKit
	193.975 g/mol	RDKit
	194.983 g/mol	chempirical lib
Canonical SMILES	IC=1C=NNC1	CAS Common Chemistry
InChI	InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)	CAS Common Chemistry
InChI Key	InChIKey=LLNQWPTUJJYTTE-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	108-110 °C	CAS Common Chemistry
Name	4-Iodopyrazole	CAS Common Chemistry
Heavy Atom Count	6	RDKit
Hydrogen Bond Acceptors	1	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	28.68 Å²	RDKit
LogP	1.0143	RDKit
Molar Refractivity	31.3047 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.0	RDKit
Exact Mass	193.934096096 g/mol	RDKit

NMR, IR, and Mass spectral data

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.

Convert

MW = 193.98 g/mol. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol)