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

C22H22ClN3O — CID 8943495

IUPAC(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C22H22ClN3O/c1-16-20(17(2)26(25-16)15-18-8-4-3-5-9-18)14-24-22(27)13-12-19-10-6-7-11-21(19)23/h3-13H,14-15H2,1-2H3,(H,24,27)/b13-12+
InChIKeyCRLLPDSGEQMWPS-OUKQBFOZSA-N
MW379.89 g/mol
LogP4.53
Rot. Bonds6

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

(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide (PubChem CID 8943495) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide
PubChem CID8943495
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C22H22ClN3O/c1-16-20(17(2)26(25-16)15-18-8-4-3-5-9-18)14-24-22(27)13-12-19-10-6-7-11-21(19)23/h3-13H,14-15H2,1-2H3,(H,24,27)/b13-12+
InChIKeyCRLLPDSGEQMWPS-OUKQBFOZSA-N
XLogP4.53
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.53
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)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 8943973
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 27331380
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 8944016
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 8943367
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 8944723
(E)-N-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 9070935
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
trans-(1S,2S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 41447387
2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
(E)-3-(2-chlorophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]prop-2-enamide
CID 19328842
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)urea
CID 27870285

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide (CID 8943495) is (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide?
The InChIKey is CRLLPDSGEQMWPS-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-16-20(17(2)26(25-16)15-18-8-4-3-5-9-18)14-24-22(27)13-12-19-10-6-7-11-21(19)23/h3-13H,14-15H2,1-2H3,(H,24,27)/b13-12+.
What are the key properties of (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide?
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 379.89 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 8943495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).