(E)-N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide

C24H27N3O — CID 42731413

IUPAC(E)-N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide
SMILESCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)/C=C/c2ccccc2)c1C
InChIInChI=1S/C24H27N3O/c1-17-10-9-13-20(18(17)2)27-22(16-21(26-27)24(3,4)5)25-23(28)15-14-19-11-7-6-8-12-19/h6-16H,1-5H3,(H,25,28)/b15-14+
InChIKeyJQIQZGKPDBJTDL-CCEZHUSRSA-N
MW373.50 g/mol
LogP5.44
Rot. Bonds4

About (E)-N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide

(E)-N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide (PubChem CID 42731413) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is (E)-N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide
PubChem CID42731413
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name(E)-N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide
SMILESCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)/C=C/c2ccccc2)c1C
InChIInChI=1S/C24H27N3O/c1-17-10-9-13-20(18(17)2)27-22(16-21(26-27)24(3,4)5)25-23(28)15-14-19-11-7-6-8-12-19/h6-16H,1-5H3,(H,25,28)/b15-14+
InChIKeyJQIQZGKPDBJTDL-CCEZHUSRSA-N
XLogP5.44
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.44
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-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 1052140
N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2,2-dimethylpropanamide
CID 42731375
N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[2-phenylethenylsulfonyl(propan-2-yl)amino]acetamide
CID 1060878
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide
CID 5125643
(E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide
CID 2473791
N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]cyclobutanecarboxamide
CID 42731406
N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 3964994
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 1052060
phenyl N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]carbamate
CID 66876623
N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[dimethylcarbamoyl(propyl)amino]acetamide
CID 1062337
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 42732928
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide
CID 4587855

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide (CID 42731413) is (E)-N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide is Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)/C=C/c2ccccc2)c1C.
What is the InChIKey of (E)-N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide?
The InChIKey is JQIQZGKPDBJTDL-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H27N3O/c1-17-10-9-13-20(18(17)2)27-22(16-21(26-27)24(3,4)5)25-23(28)15-14-19-11-7-6-8-12-19/h6-16H,1-5H3,(H,25,28)/b15-14+.
What are the key properties of (E)-N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide?
(E)-N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide has a molecular weight of 373.50 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 42731413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).