(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide

C21H20ClN3O — CID 8872138

IUPAC(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C=C/c1c(C)nn(Cc2ccccc2)c1Cl
InChIInChI=1S/C21H20ClN3O/c1-15-8-6-7-11-19(15)23-20(26)13-12-18-16(2)24-25(21(18)22)14-17-9-4-3-5-10-17/h3-13H,14H2,1-2H3,(H,23,26)/b13-12+
InChIKeyBVBYZNSVZKNBBO-OUKQBFOZSA-N
MW365.86 g/mol
LogP4.85
Rot. Bonds5

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

(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide (PubChem CID 8872138) has the molecular formula C21H20ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide
PubChem CID8872138
Molecular FormulaC21H20ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.13
IUPAC Name(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C=C/c1c(C)nn(Cc2ccccc2)c1Cl
InChIInChI=1S/C21H20ClN3O/c1-15-8-6-7-11-19(15)23-20(26)13-12-18-16(2)24-25(21(18)22)14-17-9-4-3-5-10-17/h3-13H,14H2,1-2H3,(H,23,26)/b13-12+
InChIKeyBVBYZNSVZKNBBO-OUKQBFOZSA-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

2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-methylbenzamide
CID 34755012
(E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 26908817
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-propylprop-2-enamide
CID 25393440
3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(morpholine-4-carbonyl)phenyl]prop-2-enamide
CID 78846173
(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide
CID 8864886
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 26362369
3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
CID 78772195
methyl 5-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate
CID 38201554
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 110000927
2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 46616574
(E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 8869926
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 9087844

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide (CID 8872138) is (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide is Cc1ccccc1NC(=O)/C=C/c1c(C)nn(Cc2ccccc2)c1Cl.
What is the InChIKey of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is BVBYZNSVZKNBBO-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H20ClN3O/c1-15-8-6-7-11-19(15)23-20(26)13-12-18-16(2)24-25(21(18)22)14-17-9-4-3-5-10-17/h3-13H,14H2,1-2H3,(H,23,26)/b13-12+.
What are the key properties of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide?
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-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)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 8872138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).