(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-2-cyano-N-cyclohexylprop-2-enamide

C21H23ClN4O — CID 8862072

IUPAC(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-2-cyano-N-cyclohexylprop-2-enamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C(\C#N)C(=O)NC1CCCCC1
InChIInChI=1S/C21H23ClN4O/c1-15-19(20(22)26(25-15)14-16-8-4-2-5-9-16)12-17(13-23)21(27)24-18-10-6-3-7-11-18/h2,4-5,8-9,12,18H,3,6-7,10-11,14H2,1H3,(H,24,27)/b17-12+
InChIKeyYOBAGTQFNOSNHM-SFQUDFHCSA-N
MW382.90 g/mol
LogP4.25
Rot. Bonds5

About (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-2-cyano-N-cyclohexylprop-2-enamide

(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-2-cyano-N-cyclohexylprop-2-enamide (PubChem CID 8862072) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-2-cyano-N-cyclohexylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-2-cyano-N-cyclohexylprop-2-enamide
PubChem CID8862072
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-2-cyano-N-cyclohexylprop-2-enamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C(\C#N)C(=O)NC1CCCCC1
InChIInChI=1S/C21H23ClN4O/c1-15-19(20(22)26(25-15)14-16-8-4-2-5-9-16)12-17(13-23)21(27)24-18-10-6-3-7-11-18/h2,4-5,8-9,12,18H,3,6-7,10-11,14H2,1H3,(H,24,27)/b17-12+
InChIKeyYOBAGTQFNOSNHM-SFQUDFHCSA-N
XLogP4.25
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 54.25
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-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 8865681
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 5082275
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide
CID 8866457
(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide
CID 8866434
(Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126202735
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 8864981
3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 3551166
(E)-2-cyano-N-cyclohexyl-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enamide
CID 35261623
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-cyano-N-cyclopentylprop-2-enamide
CID 51531787
(Z)-3-(benzylamino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835467
(E)-2-cyano-N-cyclohexyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 6291228
2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 4198925

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-2-cyano-N-cyclohexylprop-2-enamide?
The IUPAC name of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-2-cyano-N-cyclohexylprop-2-enamide (CID 8862072) is (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-2-cyano-N-cyclohexylprop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-2-cyano-N-cyclohexylprop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-2-cyano-N-cyclohexylprop-2-enamide is Cc1nn(Cc2ccccc2)c(Cl)c1/C=C(\C#N)C(=O)NC1CCCCC1.
What is the InChIKey of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-2-cyano-N-cyclohexylprop-2-enamide?
The InChIKey is YOBAGTQFNOSNHM-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-15-19(20(22)26(25-15)14-16-8-4-2-5-9-16)12-17(13-23)21(27)24-18-10-6-3-7-11-18/h2,4-5,8-9,12,18H,3,6-7,10-11,14H2,1H3,(H,24,27)/b17-12+.
What are the key properties of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-2-cyano-N-cyclohexylprop-2-enamide?
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-2-cyano-N-cyclohexylprop-2-enamide has a molecular weight of 382.90 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-2-cyano-N-cyclohexylprop-2-enamide is sourced from PubChem (CID 8862072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).