N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide

C22H22ClN3O — CID 5125643

IUPACN-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide
SMILESCC(C)(C)c1cc(NC(=O)C=Cc2cccc(Cl)c2)n(-c2ccccc2)n1
InChIInChI=1S/C22H22ClN3O/c1-22(2,3)19-15-20(26(25-19)18-10-5-4-6-11-18)24-21(27)13-12-16-8-7-9-17(23)14-16/h4-15H,1-3H3,(H,24,27)
InChIKeyKZTYBMBDIWYAKG-UHFFFAOYSA-N
MW379.89 g/mol
LogP5.48
Rot. Bonds4

About N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide (PubChem CID 5125643) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide
PubChem CID5125643
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide
SMILESCC(C)(C)c1cc(NC(=O)C=Cc2cccc(Cl)c2)n(-c2ccccc2)n1
InChIInChI=1S/C22H22ClN3O/c1-22(2,3)19-15-20(26(25-19)18-10-5-4-6-11-18)24-21(27)13-12-16-8-7-9-17(23)14-16/h4-15H,1-3H3,(H,24,27)
InChIKeyKZTYBMBDIWYAKG-UHFFFAOYSA-N
XLogP5.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.48
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-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide
CID 2473791
(E)-N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide
CID 42731413
N-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-2-(methylamino)acetamide
CID 119733627
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 3467308
N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylprop-2-enamide
CID 1056617
(E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 56550983
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2,3-dichlorobenzamide
CID 46088066
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-chloro-2,2-dimethylpropanamide
CID 42730449
4-amino-N-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]butanamide;hydrochloride
CID 119294975
3-(3-chlorophenyl)-N-phenylprop-2-enamide
CID 4251489
(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-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-ethylamino]acetamide
CID 1052579

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide?
The IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide (CID 5125643) is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide.
What is the SMILES notation for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide?
The canonical SMILES for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide is CC(C)(C)c1cc(NC(=O)C=Cc2cccc(Cl)c2)n(-c2ccccc2)n1.
What is the InChIKey of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide?
The InChIKey is KZTYBMBDIWYAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-22(2,3)19-15-20(26(25-19)18-10-5-4-6-11-18)24-21(27)13-12-16-8-7-9-17(23)14-16/h4-15H,1-3H3,(H,24,27).
What are the key properties of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide?
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide has a molecular weight of 379.89 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 5125643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).