N-(4-chlorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide

C21H19ClN4O2 — CID 147575383

IUPACN-(4-chlorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide
SMILES[H]/N=C(\C)c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1
InChIInChI=1S/C21H19ClN4O2/c1-13(23)14-3-5-15(6-4-14)20(27)11-19-18(12-24-26(19)2)21(28)25-17-9-7-16(22)8-10-17/h3-10,12,23H,11H2,1-2H3,(H,25,28)/b23-13+
InChIKeyFVJGTKYZFSXPIV-YDZHTSKRSA-N
MW394.86 g/mol
LogP4.14
Rot. Bonds6

About N-(4-chlorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide

N-(4-chlorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide (PubChem CID 147575383) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide
PubChem CID147575383
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC NameN-(4-chlorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide
SMILES[H]/N=C(\C)c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1
InChIInChI=1S/C21H19ClN4O2/c1-13(23)14-3-5-15(6-4-14)20(27)11-19-18(12-24-26(19)2)21(28)25-17-9-7-16(22)8-10-17/h3-10,12,23H,11H2,1-2H3,(H,25,28)/b23-13+
InChIKeyFVJGTKYZFSXPIV-YDZHTSKRSA-N
XLogP4.14
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-5-methyl-2-[(4-methylphenyl)methyl]-3-pyrazolecarboxamide
CID 2747052
4-[(4-chloro-1H-pyrazol-1-yl)methyl]-N-(3,4-dichlorophenyl)benzamide
CID 1272229
hCB1 Inhibitor, 2{1,1,1}
CID 11306424
hCB1 Inhibitor, 2{6,1,1}
CID 11475910
N-(3-acetylphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 850362
1-[1-(4-chlorophenyl)-4-(4-methylbenzoyl)-1H-pyrazol-3-yl]ethanone
CID 902113
N-(3-chlorophenyl)-4-[(4-chloro-1H-pyrazol-1-yl)methyl]benzamide
CID 708266
N-(4-chlorophenyl)-1-(3,4-dimethylphenyl)-5-piperidin-4-yl-1H-pyrazole-4-carboxamide
CID 16193954
1-(4-chlorophenyl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 11211557
N-[(4-chlorophenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 72707726
N-(4-chlorophenyl)-1-[3-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxamide
CID 121317991
hCB1 Inhibitor, 2{5,1,1}
CID 57332997

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide (CID 147575383) is N-(4-chlorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide is [H]/N=C(\C)c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1.
What is the InChIKey of N-(4-chlorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is FVJGTKYZFSXPIV-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-13(23)14-3-5-15(6-4-14)20(27)11-19-18(12-24-26(19)2)21(28)25-17-9-7-16(22)8-10-17/h3-10,12,23H,11H2,1-2H3,(H,25,28)/b23-13+.
What are the key properties of N-(4-chlorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide?
N-(4-chlorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 394.86 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 147575383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).