[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone

C18H15N3O3 — CID 10734536

IUPAC[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1C(=O)c1ccccc1
InChIInChI=1S/C18H15N3O3/c1-12-17(18(22)14-6-4-3-5-7-14)13(2)20(19-12)15-8-10-16(11-9-15)21(23)24/h3-11H,1-2H3
InChIKeyDCTJJVKRFDVRQE-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.63
Rot. Bonds4

About [3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone

[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone (PubChem CID 10734536) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is [3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone
PubChem CID10734536
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1C(=O)c1ccccc1
InChIInChI=1S/C18H15N3O3/c1-12-17(18(22)14-6-4-3-5-7-14)13(2)20(19-12)15-8-10-16(11-9-15)21(23)24/h3-11H,1-2H3
InChIKeyDCTJJVKRFDVRQE-UHFFFAOYSA-N
XLogP3.63
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.63
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

1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 100975884
3,5-dimethyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 9033714
3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid
CID 15448847
(Z)-3-amino-3-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]prop-2-enenitrile
CID 100989258
N-(2-hydroxy-5-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477769
5-methyl-N-(4-nitrophenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 19473299
5-methyl-3-(4-nitrophenyl)-1-phenylpyrazol-4-ol
CID 15026182
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
1-[3-(furan-2-yl)-5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanone
CID 167530496
[3-methyl-4-(4-nitrobenzoyl)-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate
CID 70676530
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
ethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 13451845

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone?
The IUPAC name of [3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone (CID 10734536) is [3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone.
What is the SMILES notation for [3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone?
The canonical SMILES for [3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone is Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1C(=O)c1ccccc1.
What is the InChIKey of [3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone?
The InChIKey is DCTJJVKRFDVRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-12-17(18(22)14-6-4-3-5-7-14)13(2)20(19-12)15-8-10-16(11-9-15)21(23)24/h3-11H,1-2H3.
What are the key properties of [3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone?
[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone has a molecular weight of 321.34 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone is sourced from PubChem (CID 10734536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).