(5-chloro-1-methyl-4-nitropyrazol-3-yl)-phenylmethanone

C11H8ClN3O3 — CID 151724322

IUPAC(5-chloro-1-methyl-4-nitropyrazol-3-yl)-phenylmethanone
SMILESCn1nc(C(=O)c2ccccc2)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H8ClN3O3/c1-14-11(12)9(15(17)18)8(13-14)10(16)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyRJGBVAVSBPLPBN-UHFFFAOYSA-N
MW265.66 g/mol
LogP2.21
Rot. Bonds3

About (5-chloro-1-methyl-4-nitropyrazol-3-yl)-phenylmethanone

(5-chloro-1-methyl-4-nitropyrazol-3-yl)-phenylmethanone (PubChem CID 151724322) has the molecular formula C11H8ClN3O3 and a molecular weight of 265.66 g/mol. Its IUPAC name is (5-chloro-1-methyl-4-nitropyrazol-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(5-chloro-1-methyl-4-nitropyrazol-3-yl)-phenylmethanone
PubChem CID151724322
Molecular FormulaC11H8ClN3O3
Molecular Weight265.66 g/mol
Exact Mass265.03
IUPAC Name(5-chloro-1-methyl-4-nitropyrazol-3-yl)-phenylmethanone
SMILESCn1nc(C(=O)c2ccccc2)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H8ClN3O3/c1-14-11(12)9(15(17)18)8(13-14)10(16)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyRJGBVAVSBPLPBN-UHFFFAOYSA-N
XLogP2.21
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.66
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3,5-dimethyl-4-nitrophenyl)-phenylmethanone
CID 13265343
(4-amino-1,5-dimethylpyrazol-3-yl)-phenylmethanone;hydrochloride
CID 117069035
5-fluoro-1-methyl-4-nitropyrazole-3-carboxylic acid
CID 155982324
[4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]phenyl]-phenylmethanone
CID 5297849
N-(1-benzyl-4-chloropyrazol-3-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266540
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
phenyl-(2,3,5-trimethyl-4-nitrophenyl)methanone
CID 157134053
1,5-dimethyl-4-nitro-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19266528
1-benzyl-5-chloro-4-nitro-3-propan-2-ylpyrazole
CID 66022587
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
N'-(1-methyl-4-nitropyrazol-3-yl)benzohydrazide
CID 3958331
1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 100975884

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-methyl-4-nitropyrazol-3-yl)-phenylmethanone?
The IUPAC name of (5-chloro-1-methyl-4-nitropyrazol-3-yl)-phenylmethanone (CID 151724322) is (5-chloro-1-methyl-4-nitropyrazol-3-yl)-phenylmethanone.
What is the SMILES notation for (5-chloro-1-methyl-4-nitropyrazol-3-yl)-phenylmethanone?
The canonical SMILES for (5-chloro-1-methyl-4-nitropyrazol-3-yl)-phenylmethanone is Cn1nc(C(=O)c2ccccc2)c([N+](=O)[O-])c1Cl.
What is the InChIKey of (5-chloro-1-methyl-4-nitropyrazol-3-yl)-phenylmethanone?
The InChIKey is RJGBVAVSBPLPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O3/c1-14-11(12)9(15(17)18)8(13-14)10(16)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of (5-chloro-1-methyl-4-nitropyrazol-3-yl)-phenylmethanone?
(5-chloro-1-methyl-4-nitropyrazol-3-yl)-phenylmethanone has a molecular weight of 265.66 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-methyl-4-nitropyrazol-3-yl)-phenylmethanone is sourced from PubChem (CID 151724322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).