(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide

C21H17ClN4O — CID 40559339

IUPAC(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESC[C@@H](NC(=O)/C(C#N)=C\c1cn[nH]c1-c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C21H17ClN4O/c1-14(15-5-3-2-4-6-15)25-21(27)17(12-23)11-18-13-24-26-20(18)16-7-9-19(22)10-8-16/h2-11,13-14H,1H3,(H,24,26)(H,25,27)/b17-11-/t14-/m1/s1
InChIKeyULHCMVMGXBNZAR-RQNDZEIBSA-N
MW376.85 g/mol
LogP4.51
Rot. Bonds5

About (Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide

(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 40559339) has the molecular formula C21H17ClN4O and a molecular weight of 376.85 g/mol. Its IUPAC name is (Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
PubChem CID40559339
Molecular FormulaC21H17ClN4O
Molecular Weight376.85 g/mol
Exact Mass376.11
IUPAC Name(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESC[C@@H](NC(=O)/C(C#N)=C\c1cn[nH]c1-c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C21H17ClN4O/c1-14(15-5-3-2-4-6-15)25-21(27)17(12-23)11-18-13-24-26-20(18)16-7-9-19(22)10-8-16/h2-11,13-14H,1H3,(H,24,26)(H,25,27)/b17-11-/t14-/m1/s1
InChIKeyULHCMVMGXBNZAR-RQNDZEIBSA-N
XLogP4.51
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6088645
(E)-2-cyano-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 40559357
(E)-2-cyano-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 40559365
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 17380878
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 17368978
(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 17373579
(Z)-3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-butan-2-yl-2-cyanoprop-2-enamide
CID 47079815
(E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 27526710
(Z)-2-cyano-3-(2,3-dichlorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132761154
(Z)-2-cyano-3-(2,5-difluorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132760367
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 17277532
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095128

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 40559339) is (Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide is C[C@@H](NC(=O)/C(C#N)=C\c1cn[nH]c1-c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of (Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
The InChIKey is ULHCMVMGXBNZAR-RQNDZEIBSA-N. The full InChI is InChI=1S/C21H17ClN4O/c1-14(15-5-3-2-4-6-15)25-21(27)17(12-23)11-18-13-24-26-20(18)16-7-9-19(22)10-8-16/h2-11,13-14H,1H3,(H,24,26)(H,25,27)/b17-11-/t14-/m1/s1.
What are the key properties of (Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 376.85 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 40559339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).