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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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).