4-methoxy-3-phenyl-1H-pyrazole-5-carbonyl chloride

C11H9ClN2O2 — CID 175752037

IUPAC4-methoxy-3-phenyl-1H-pyrazole-5-carbonyl chloride
SMILESCOc1c(-c2ccccc2)n[nH]c1C(=O)Cl
InChIInChI=1S/C11H9ClN2O2/c1-16-10-8(7-5-3-2-4-6-7)13-14-9(10)11(12)15/h2-6H,1H3,(H,13,14)
InChIKeyUSVJTJAZOBNSHF-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.46
Rot. Bonds3

About 4-methoxy-3-phenyl-1H-pyrazole-5-carbonyl chloride

4-methoxy-3-phenyl-1H-pyrazole-5-carbonyl chloride (PubChem CID 175752037) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 4-methoxy-3-phenyl-1H-pyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name4-methoxy-3-phenyl-1H-pyrazole-5-carbonyl chloride
PubChem CID175752037
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name4-methoxy-3-phenyl-1H-pyrazole-5-carbonyl chloride
SMILESCOc1c(-c2ccccc2)n[nH]c1C(=O)Cl
InChIInChI=1S/C11H9ClN2O2/c1-16-10-8(7-5-3-2-4-6-7)13-14-9(10)11(12)15/h2-6H,1H3,(H,13,14)
InChIKeyUSVJTJAZOBNSHF-UHFFFAOYSA-N
XLogP2.46
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-methoxyphenyl)-3-phenyl-1H-pyrazol-4-yl] acetate
CID 141386587
ethane;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate
CID 171093697
(5-benzoyl-3-phenyl-1H-pyrazol-4-yl)-phenylmethanone
CID 171985656
ethyl 4-(aminomethyl)-3-phenyl-1H-pyrazole-5-carboxylate
CID 91501788
2,3-dimethoxy-4-phenylbenzoyl chloride
CID 18351428
ethyl 4-butoxy-3-phenyl-1H-pyrazole-5-carboxylate
CID 70245232
4-(2-chlorophenyl)-3-phenyl-1H-pyrazole-5-carboxylic acid
CID 90221279
2,6-dimethoxy-3-phenylbenzoyl chloride
CID 141166869
ethyl 3-(4-methoxyphenyl)-4-oxo-5-phenyl-1H-pyridazine-6-carboxylate
CID 132961390
methyl 5-[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoate
CID 60591032
5-methoxy-2,6-diphenylpyrimidine-4-carboxylic acid
CID 135012181
2-(3-methoxy-2-phenyl-4-pyridinyl)acetic acid
CID 133095598

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-phenyl-1H-pyrazole-5-carbonyl chloride?
The IUPAC name of 4-methoxy-3-phenyl-1H-pyrazole-5-carbonyl chloride (CID 175752037) is 4-methoxy-3-phenyl-1H-pyrazole-5-carbonyl chloride.
What is the SMILES notation for 4-methoxy-3-phenyl-1H-pyrazole-5-carbonyl chloride?
The canonical SMILES for 4-methoxy-3-phenyl-1H-pyrazole-5-carbonyl chloride is COc1c(-c2ccccc2)n[nH]c1C(=O)Cl.
What is the InChIKey of 4-methoxy-3-phenyl-1H-pyrazole-5-carbonyl chloride?
The InChIKey is USVJTJAZOBNSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c1-16-10-8(7-5-3-2-4-6-7)13-14-9(10)11(12)15/h2-6H,1H3,(H,13,14).
What are the key properties of 4-methoxy-3-phenyl-1H-pyrazole-5-carbonyl chloride?
4-methoxy-3-phenyl-1H-pyrazole-5-carbonyl chloride has a molecular weight of 236.66 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-phenyl-1H-pyrazole-5-carbonyl chloride is sourced from PubChem (CID 175752037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).