(E)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one

C18H14N4O3 — CID 60583051

IUPAC(E)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCn1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)c(-c2ccncc2)n1
InChIInChI=1S/C18H14N4O3/c1-21-12-15(18(20-21)14-8-10-19-11-9-14)4-7-17(23)13-2-5-16(6-3-13)22(24)25/h2-12H,1H3/b7-4+
InChIKeyNEGNESMDFZGLIF-QPJJXVBHSA-N
MW334.34 g/mol
LogP3.29
Rot. Bonds5

About (E)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one

(E)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 60583051) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is (E)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID60583051
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name(E)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCn1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)c(-c2ccncc2)n1
InChIInChI=1S/C18H14N4O3/c1-21-12-15(18(20-21)14-8-10-19-11-9-14)4-7-17(23)13-2-5-16(6-3-13)22(24)25/h2-12H,1H3/b7-4+
InChIKeyNEGNESMDFZGLIF-QPJJXVBHSA-N
XLogP3.29
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze (E)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8832954
(Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 129408430
1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 160916469
(E)-1-(4-methylphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
CID 18228455
3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8854628
1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 3112954
(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
(E)-3-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 56602053
(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6297637
methyl 2-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetate
CID 76877718
(E)-1-(4-nitrophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
CID 47203621
1-(4-nitrophenyl)-3-pyridin-4-ylpyrazol-4-amine
CID 83205383

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one (CID 60583051) is (E)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one is Cn1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)c(-c2ccncc2)n1.
What is the InChIKey of (E)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is NEGNESMDFZGLIF-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H14N4O3/c1-21-12-15(18(20-21)14-8-10-19-11-9-14)4-7-17(23)13-2-5-16(6-3-13)22(24)25/h2-12H,1H3/b7-4+.
What are the key properties of (E)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
(E)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 334.34 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 60583051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).