N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide

C22H22ClN3O — CID 39736625

IUPACN-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide
SMILESCC(C)=CC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O/c1-16(2)13-21(27)25(3)14-18-15-26(20-7-5-4-6-8-20)24-22(18)17-9-11-19(23)12-10-17/h4-13,15H,14H2,1-3H3
InChIKeyKADRZPGCMCWLBU-UHFFFAOYSA-N
MW379.89 g/mol
LogP5.12
Rot. Bonds5

About N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide

N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide (PubChem CID 39736625) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide
PubChem CID39736625
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC NameN-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide
SMILESCC(C)=CC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O/c1-16(2)13-21(27)25(3)14-18-15-26(20-7-5-4-6-8-20)24-22(18)17-9-11-19(23)12-10-17/h4-13,15H,14H2,1-3H3
InChIKeyKADRZPGCMCWLBU-UHFFFAOYSA-N
XLogP5.12
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.12
H-Bond Donors ≤ 50
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-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-3-pyridin-4-ylprop-2-enamide
CID 39443747
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-methylbenzamide
CID 18209870
4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 39736620
2-(4-acetamidophenyl)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylacetamide
CID 17439972
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-4-(tetrazol-1-yl)benzamide
CID 29465073
1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methyl-3-prop-2-ynylurea
CID 122132230
1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methyl-3-(2-methylpropyl)urea
CID 122160112
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbenzamide
CID 18205415
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methoxy-N-methylbenzamide
CID 18292471
N-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-2-oxoethyl]benzamide
CID 24547321
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-4-(methylamino)butanamide;hydrochloride
CID 119688729
3-amino-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 29465075

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide?
The IUPAC name of N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide (CID 39736625) is N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide is CC(C)=CC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide?
The InChIKey is KADRZPGCMCWLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-16(2)13-21(27)25(3)14-18-15-26(20-7-5-4-6-8-20)24-22(18)17-9-11-19(23)12-10-17/h4-13,15H,14H2,1-3H3.
What are the key properties of N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide?
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide has a molecular weight of 379.89 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide is sourced from PubChem (CID 39736625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).