1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one

C14H13N3O3 — CID 3112954

IUPAC1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCc1nn(C)cc1C(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O3/c1-10-13(9-16(2)15-10)14(18)8-5-11-3-6-12(7-4-11)17(19)20/h3-9H,1-2H3
InChIKeyRBIMOICZEHKRNC-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.53
Rot. Bonds4

About 1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one

1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 3112954) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID3112954
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCc1nn(C)cc1C(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O3/c1-10-13(9-16(2)15-10)14(18)8-5-11-3-6-12(7-4-11)17(19)20/h3-9H,1-2H3
InChIKeyRBIMOICZEHKRNC-UHFFFAOYSA-N
XLogP2.53
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(1,3-dimethylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 19554931
1,3-dimethyl-N-(4-nitrophenyl)pyrazole-4-carboxamide
CID 19474760
(E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556538
(E)-1-[4-methyl-2-[4-methyl-5-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 5466743
(E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 19554726
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19566928
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 48837001
(E)-3-(4-tert-butylphenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544342
1-(4-ethyl-2-methylpyrazolo[1,5-a]benzimidazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 3572870
(E)-1-(2-bromo-5-nitrophenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 141235888

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 3112954) is 1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one is Cc1nn(C)cc1C(=O)C=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is RBIMOICZEHKRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-10-13(9-16(2)15-10)14(18)8-5-11-3-6-12(7-4-11)17(19)20/h3-9H,1-2H3.
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 271.28 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 3112954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).