(E)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylprop-2-enamide

C21H20ClN3O — CID 35278647

IUPAC(E)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylprop-2-enamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H20ClN3O/c1-15-21(23-20(26)13-10-17-6-4-3-5-7-17)16(2)25(24-15)14-18-8-11-19(22)12-9-18/h3-13H,14H2,1-2H3,(H,23,26)/b13-10+
InChIKeyIPRPUSFECNBOMZ-JLHYYAGUSA-N
MW365.86 g/mol
LogP4.85
Rot. Bonds5

About (E)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylprop-2-enamide

(E)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylprop-2-enamide (PubChem CID 35278647) has the molecular formula C21H20ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is (E)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylprop-2-enamide
PubChem CID35278647
Molecular FormulaC21H20ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.13
IUPAC Name(E)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylprop-2-enamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H20ClN3O/c1-15-21(23-20(26)13-10-17-6-4-3-5-7-17)16(2)25(24-15)14-18-8-11-19(22)12-9-18/h3-13H,14H2,1-2H3,(H,23,26)/b13-10+
InChIKeyIPRPUSFECNBOMZ-JLHYYAGUSA-N
XLogP4.85
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 19335694
(E)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 19337875
(E)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19337874
(Z)-3-[4-(difluoromethoxy)phenyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 19338014
(Z)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 93029311
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 1235990
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea
CID 19677020
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1017891
(E)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19338641
(E)-3-(2-chloro-6-fluorophenyl)-N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 6003432
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(4-chlorobenzoyl)benzamide
CID 19335882
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 8943973

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylprop-2-enamide (CID 35278647) is (E)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylprop-2-enamide is Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylprop-2-enamide?
The InChIKey is IPRPUSFECNBOMZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H20ClN3O/c1-15-21(23-20(26)13-10-17-6-4-3-5-7-17)16(2)25(24-15)14-18-8-11-19(22)12-9-18/h3-13H,14H2,1-2H3,(H,23,26)/b13-10+.
What are the key properties of (E)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylprop-2-enamide?
(E)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylprop-2-enamide has a molecular weight of 365.86 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 35278647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).