1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one

C15H17N3O3 — CID 62728559

IUPAC1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1c(C)nn(Cc2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C15H17N3O3/c1-4-14(19)15-10(2)16-17(11(15)3)9-12-6-5-7-13(8-12)18(20)21/h5-8H,4,9H2,1-3H3
InChIKeyRPURWRKBEBMCMI-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.05
Rot. Bonds5

About 1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one

1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one (PubChem CID 62728559) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one
PubChem CID62728559
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1c(C)nn(Cc2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C15H17N3O3/c1-4-14(19)15-10(2)16-17(11(15)3)9-12-6-5-7-13(8-12)18(20)21/h5-8H,4,9H2,1-3H3
InChIKeyRPURWRKBEBMCMI-UHFFFAOYSA-N
XLogP3.05
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.05
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-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one
CID 62728552
1-[1-[(4-iodophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one
CID 65491915
1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 1322728
N-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1-phenylmethanimine
CID 134328785
3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole
CID 172847975
3,4-dimethyl-1-[(3-nitrophenyl)methyl]pyrano[3,2-d]pyrazol-6-one
CID 10424814
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19408481
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3,5-dinitrobenzamide
CID 19338645
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzamide
CID 19411783
1-[1-[(2,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one
CID 62728566
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide
CID 22206344
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea
CID 27870291

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one?
The IUPAC name of 1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one (CID 62728559) is 1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one is CCC(=O)c1c(C)nn(Cc2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one?
The InChIKey is RPURWRKBEBMCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-4-14(19)15-10(2)16-17(11(15)3)9-12-6-5-7-13(8-12)18(20)21/h5-8H,4,9H2,1-3H3.
What are the key properties of 1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one?
1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one has a molecular weight of 287.32 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 62728559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).