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

C22H19ClN4O — CID 24542427

IUPAC(E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
SMILESCCc1ccc(NC(=O)/C(C#N)=C/c2cnn(Cc3ccccc3Cl)c2)cc1
InChIInChI=1S/C22H19ClN4O/c1-2-16-7-9-20(10-8-16)26-22(28)19(12-24)11-17-13-25-27(14-17)15-18-5-3-4-6-21(18)23/h3-11,13-14H,2,15H2,1H3,(H,26,28)/b19-11+
InChIKeyNDNZIDSHBSNISO-YBFXNURJSA-N
MW390.87 g/mol
LogP4.69
Rot. Bonds6

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

(E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide (PubChem CID 24542427) has the molecular formula C22H19ClN4O and a molecular weight of 390.87 g/mol. Its IUPAC name is (E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
PubChem CID24542427
Molecular FormulaC22H19ClN4O
Molecular Weight390.87 g/mol
Exact Mass390.12
IUPAC Name(E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
SMILESCCc1ccc(NC(=O)/C(C#N)=C/c2cnn(Cc3ccccc3Cl)c2)cc1
InChIInChI=1S/C22H19ClN4O/c1-2-16-7-9-20(10-8-16)26-22(28)19(12-24)11-17-13-25-27(14-17)15-18-5-3-4-6-21(18)23/h3-11,13-14H,2,15H2,1H3,(H,26,28)/b19-11+
InChIKeyNDNZIDSHBSNISO-YBFXNURJSA-N
XLogP4.69
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.69
H-Bond Donors ≤ 51
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

(E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 24542355
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 24542415
3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide
CID 72685316
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-ethylphenyl)thiourea
CID 19343147
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide
CID 18269615
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 51237396
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 2378159
1-[(2-chlorophenyl)methyl]-N-[4-(cyanomethyl)phenyl]pyrazole-4-carboxamide
CID 39724720
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 7967214
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
2-cyano-3-(2,4-dichlorophenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 4532791
(Z)-2-cyano-3-(1,5-dimethylpyrrol-2-yl)-N-(4-ethylphenyl)prop-2-enamide
CID 50856073

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide (CID 24542427) is (E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide is CCc1ccc(NC(=O)/C(C#N)=C/c2cnn(Cc3ccccc3Cl)c2)cc1.
What is the InChIKey of (E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
The InChIKey is NDNZIDSHBSNISO-YBFXNURJSA-N. The full InChI is InChI=1S/C22H19ClN4O/c1-2-16-7-9-20(10-8-16)26-22(28)19(12-24)11-17-13-25-27(14-17)15-18-5-3-4-6-21(18)23/h3-11,13-14H,2,15H2,1H3,(H,26,28)/b19-11+.
What are the key properties of (E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
(E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide has a molecular weight of 390.87 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide is sourced from PubChem (CID 24542427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).