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

C21H15ClN4O3 — CID 8854628

IUPAC3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=C/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(-c2ccccc2)n1
InChIInChI=1S/C21H15ClN4O3/c22-18-9-7-16(13-19(18)26(28)29)20(27)10-8-17-14-25(12-4-11-23)24-21(17)15-5-2-1-3-6-15/h1-3,5-10,13-14H,4,12H2/b10-8+
InChIKeyQTOQFHIYGQMHOJ-CSKARUKUSA-N
MW406.83 g/mol
LogP4.92
Rot. Bonds7

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

3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile (PubChem CID 8854628) has the molecular formula C21H15ClN4O3 and a molecular weight of 406.83 g/mol. Its IUPAC name is 3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
PubChem CID8854628
Molecular FormulaC21H15ClN4O3
Molecular Weight406.83 g/mol
Exact Mass406.08
IUPAC Name3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=C/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(-c2ccccc2)n1
InChIInChI=1S/C21H15ClN4O3/c22-18-9-7-16(13-19(18)26(28)29)20(27)10-8-17-14-25(12-4-11-23)24-21(17)15-5-2-1-3-6-15/h1-3,5-10,13-14H,4,12H2/b10-8+
InChIKeyQTOQFHIYGQMHOJ-CSKARUKUSA-N
XLogP4.92
TPSA101.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 54.92
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-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8832954
(E)-1-(4-chloro-3-nitrophenyl)-3-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one
CID 7516233
(E)-3-[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2473221
2-[(E)-2-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid
CID 9446895
phenacyl (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate
CID 2091034
(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
(2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one
CID 53376429
(E)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 60583051
1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid
CID 2333905
3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 3504376
3-[3-(3-bromophenyl)-4-[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
CID 12005790
3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
CID 6488238

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile (CID 8854628) is 3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile is N#CCCn1cc(/C=C/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(-c2ccccc2)n1.
What is the InChIKey of 3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile?
The InChIKey is QTOQFHIYGQMHOJ-CSKARUKUSA-N. The full InChI is InChI=1S/C21H15ClN4O3/c22-18-9-7-16(13-19(18)26(28)29)20(27)10-8-17-14-25(12-4-11-23)24-21(17)15-5-2-1-3-6-15/h1-3,5-10,13-14H,4,12H2/b10-8+.
What are the key properties of 3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile?
3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile has a molecular weight of 406.83 g/mol, XLogP of 4.92, 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-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 8854628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).