2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N-(4-nitrophenyl)prop-2-enamide

C31H21N5O3 — CID 3444886

IUPAC2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N-(4-nitrophenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H21N5O3/c32-21-25(31(37)33-26-13-17-28(18-14-26)36(38)39)19-22-11-15-27(16-12-22)35-30(24-9-5-2-6-10-24)20-29(34-35)23-7-3-1-4-8-23/h1-20H,(H,33,37)
InChIKeyLMXICJNSUFDLPW-UHFFFAOYSA-N
MW511.54 g/mol
LogP6.66
Rot. Bonds7

About 2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N-(4-nitrophenyl)prop-2-enamide

2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N-(4-nitrophenyl)prop-2-enamide (PubChem CID 3444886) has the molecular formula C31H21N5O3 and a molecular weight of 511.54 g/mol. Its IUPAC name is 2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N-(4-nitrophenyl)prop-2-enamide
PubChem CID3444886
Molecular FormulaC31H21N5O3
Molecular Weight511.54 g/mol
Exact Mass511.16
IUPAC Name2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N-(4-nitrophenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H21N5O3/c32-21-25(31(37)33-26-13-17-28(18-14-26)36(38)39)19-22-11-15-27(16-12-22)35-30(24-9-5-2-6-10-24)20-29(34-35)23-7-3-1-4-8-23/h1-20H,(H,33,37)
InChIKeyLMXICJNSUFDLPW-UHFFFAOYSA-N
XLogP6.66
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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

2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134707
3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 124552077
2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4002691
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713671
(Z)-2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713670
N-(4-methylphenyl)-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide
CID 42758287
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713580
2-(benzenesulfonyl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile
CID 4668002
(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2439628
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 45041756
(Z)-2-cyano-N-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108853152
4-[[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912222

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N-(4-nitrophenyl)prop-2-enamide (CID 3444886) is 2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N-(4-nitrophenyl)prop-2-enamide is N#CC(=Cc1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N-(4-nitrophenyl)prop-2-enamide?
The InChIKey is LMXICJNSUFDLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N5O3/c32-21-25(31(37)33-26-13-17-28(18-14-26)36(38)39)19-22-11-15-27(16-12-22)35-30(24-9-5-2-6-10-24)20-29(34-35)23-7-3-1-4-8-23/h1-20H,(H,33,37).
What are the key properties of 2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N-(4-nitrophenyl)prop-2-enamide?
2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N-(4-nitrophenyl)prop-2-enamide has a molecular weight of 511.54 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3444886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).