3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile

C21H16N4O3 — CID 8832954

IUPAC3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)n1
InChIInChI=1S/C21H16N4O3/c22-13-4-14-24-15-18(21(23-24)17-5-2-1-3-6-17)9-12-20(26)16-7-10-19(11-8-16)25(27)28/h1-3,5-12,15H,4,14H2/b12-9+
InChIKeyCTCJWQLLXDFLAO-FMIVXFBMSA-N
MW372.38 g/mol
LogP4.27
Rot. Bonds7

About 3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile

3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile (PubChem CID 8832954) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
PubChem CID8832954
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)n1
InChIInChI=1S/C21H16N4O3/c22-13-4-14-24-15-18(21(23-24)17-5-2-1-3-6-17)9-12-20(26)16-7-10-19(11-8-16)25(27)28/h1-3,5-12,15H,4,14H2/b12-9+
InChIKeyCTCJWQLLXDFLAO-FMIVXFBMSA-N
XLogP4.27
TPSA101.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.27
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'}

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Related Compounds

3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8854628
(E)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 60583051
(Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 129408430
(E)-3-[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2473221
phenacyl (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate
CID 2091034
2-[(E)-2-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid
CID 9446895
1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid
CID 2333905
3-[4-[(1,3-dioxoinden-2-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8855126
(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
3-[4-[(E)-2-carboxyethenyl]-3-phenylpyrazol-1-yl]propanoic acid
CID 2389007
N-benzyl-N-[[1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazol-4-yl]methyl]acetamide
CID 2200556
2-cyano-3-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enethioamide
CID 2900619

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile (CID 8832954) is 3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile is N#CCCn1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)n1.
What is the InChIKey of 3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile?
The InChIKey is CTCJWQLLXDFLAO-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H16N4O3/c22-13-4-14-24-15-18(21(23-24)17-5-2-1-3-6-17)9-12-20(26)16-7-10-19(11-8-16)25(27)28/h1-3,5-12,15H,4,14H2/b12-9+.
What are the key properties of 3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile?
3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile has a molecular weight of 372.38 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 8832954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).