N-(2-chlorophenyl)-2-cyano-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

C24H16ClN5O — CID 74272592

IUPACN-(2-chlorophenyl)-2-cyano-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESN#CC(=Cc1cn(-c2ccccc2)nc1-c1cccnc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C24H16ClN5O/c25-21-10-4-5-11-22(21)28-24(31)18(14-26)13-19-16-30(20-8-2-1-3-9-20)29-23(19)17-7-6-12-27-15-17/h1-13,15-16H,(H,28,31)
InChIKeyJTPSRNCHVTZHJG-UHFFFAOYSA-N
MW425.88 g/mol
LogP5.13
Rot. Bonds5

About N-(2-chlorophenyl)-2-cyano-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

N-(2-chlorophenyl)-2-cyano-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 74272592) has the molecular formula C24H16ClN5O and a molecular weight of 425.88 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-cyano-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-cyano-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
PubChem CID74272592
Molecular FormulaC24H16ClN5O
Molecular Weight425.88 g/mol
Exact Mass425.10
IUPAC NameN-(2-chlorophenyl)-2-cyano-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESN#CC(=Cc1cn(-c2ccccc2)nc1-c1cccnc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C24H16ClN5O/c25-21-10-4-5-11-22(21)28-24(31)18(14-26)13-19-16-30(20-8-2-1-3-9-20)29-23(19)17-7-6-12-27-15-17/h1-13,15-16H,(H,28,31)
InChIKeyJTPSRNCHVTZHJG-UHFFFAOYSA-N
XLogP5.13
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.88
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 18269374
(Z)-N-(2-chlorophenyl)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2424458
N-(2-chloro-4-nitrophenyl)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 4710572
(E)-2-cyano-N-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 78814569
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 6197113
(E)-2-cyano-N-(4-fluorophenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 9030034
N-(2-chlorophenyl)-N'-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]oxamide
CID 51061323
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-naphthalen-2-ylprop-2-enamide
CID 18807337
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688371
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688370
(E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide
CID 6299761
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
CID 2345073

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-cyano-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-(2-chlorophenyl)-2-cyano-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (CID 74272592) is N-(2-chlorophenyl)-2-cyano-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-cyano-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-(2-chlorophenyl)-2-cyano-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is N#CC(=Cc1cn(-c2ccccc2)nc1-c1cccnc1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-cyano-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is JTPSRNCHVTZHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN5O/c25-21-10-4-5-11-22(21)28-24(31)18(14-26)13-19-16-30(20-8-2-1-3-9-20)29-23(19)17-7-6-12-27-15-17/h1-13,15-16H,(H,28,31).
What are the key properties of N-(2-chlorophenyl)-2-cyano-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
N-(2-chlorophenyl)-2-cyano-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 425.88 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-cyano-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 74272592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).