(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide

C21H17ClN4O2 — CID 17277532

IUPAC(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C/c2cn[nH]c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17ClN4O2/c1-28-19-8-2-14(3-9-19)12-24-21(27)16(11-23)10-17-13-25-26-20(17)15-4-6-18(22)7-5-15/h2-10,13H,12H2,1H3,(H,24,27)(H,25,26)/b16-10+
InChIKeyZGOCANPOUKRWTA-MHWRWJLKSA-N
MW392.85 g/mol
LogP3.96
Rot. Bonds6

About (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide

(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 17277532) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID17277532
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C/c2cn[nH]c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17ClN4O2/c1-28-19-8-2-14(3-9-19)12-24-21(27)16(11-23)10-17-13-25-26-20(17)15-4-6-18(22)7-5-15/h2-10,13H,12H2,1H3,(H,24,27)(H,25,26)/b16-10+
InChIKeyZGOCANPOUKRWTA-MHWRWJLKSA-N
XLogP3.96
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(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
(E)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 17373513
(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 17279423
(E)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6529388
(Z)-2-cyano-3-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124626592
(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 40559339
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6088645
(E)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 31935276
3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 4284285
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 5051715
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 17368997

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 17277532) is (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(CNC(=O)/C(C#N)=C/c2cn[nH]c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is ZGOCANPOUKRWTA-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c1-28-19-8-2-14(3-9-19)12-24-21(27)16(11-23)10-17-13-25-26-20(17)15-4-6-18(22)7-5-15/h2-10,13H,12H2,1H3,(H,24,27)(H,25,26)/b16-10+.
What are the key properties of (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 392.85 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 17277532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).