2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride

C9H7ClN3O+ — CID 58270508

IUPAC2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride
SMILESO=C(Cl)c1c[nH][n+](-c2cccnc2)c1
InChIInChI=1S/C9H6ClN3O/c10-9(14)7-4-12-13(6-7)8-2-1-3-11-5-8/h1-6H/p+1
InChIKeyCXROMWVFKXIPMK-UHFFFAOYSA-O
MW208.63 g/mol
LogP1.07
Rot. Bonds2

About 2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride

2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride (PubChem CID 58270508) has the molecular formula C9H7ClN3O+ and a molecular weight of 208.63 g/mol. Its IUPAC name is 2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride.

Molecular Properties

Compound Name2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride
PubChem CID58270508
Molecular FormulaC9H7ClN3O+
Molecular Weight208.63 g/mol
Exact Mass208.03
IUPAC Name2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride
SMILESO=C(Cl)c1c[nH][n+](-c2cccnc2)c1
InChIInChI=1S/C9H6ClN3O/c10-9(14)7-4-12-13(6-7)8-2-1-3-11-5-8/h1-6H/p+1
InChIKeyCXROMWVFKXIPMK-UHFFFAOYSA-O
XLogP1.07
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.63
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(1H-pyrazol-4-yl)pyridine-4-carboxamide
CID 20784958
N-(1H-pyrazol-4-yl)pyridine-3-carboxamide
CID 20784957
1-(pyridin-4-yl)-1H-pyrazole-4-carbaldehyde
CID 43543033
1-(Pyridin-3-yl)-1H-pyrazole-4-carbaldehyde
CID 54593067
6-fluoro-N-(1H-pyrazol-4-yl)pyridine-3-carboxamide
CID 63971027
1-Phenyl-1H-pyrazole-4-carbonyl chloride
CID 13637626
1-pyridin-3-yl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 51050007
N-(2,2,3,3,3-pentafluoropropyl)-1-pyridin-3-ylpyrazole-4-carboxamide
CID 58270477
N-(2,2-difluoropropyl)-1-pyridin-3-ylpyrazole-4-carboxamide
CID 58270489
N-(2,2-difluoroethyl)-1-pyridin-3-ylpyrazole-4-carboxamide
CID 58270495
1-pyridin-3-yl-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
CID 58270525
N-(2-fluoroethyl)-1-pyridin-3-ylpyrazole-4-carboxamide
CID 58270538

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride?
The IUPAC name of 2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride (CID 58270508) is 2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride.
What is the SMILES notation for 2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride?
The canonical SMILES for 2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride is O=C(Cl)c1c[nH][n+](-c2cccnc2)c1.
What is the InChIKey of 2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride?
The InChIKey is CXROMWVFKXIPMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H6ClN3O/c10-9(14)7-4-12-13(6-7)8-2-1-3-11-5-8/h1-6H/p+1.
What are the key properties of 2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride?
2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride has a molecular weight of 208.63 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride is sourced from PubChem (CID 58270508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).