1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N'-(2,4,6-trichlorophenyl)pyrazole-4-carbohydrazide

C19H16Cl4N4O — CID 29204279

IUPAC1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N'-(2,4,6-trichlorophenyl)pyrazole-4-carbohydrazide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl4N4O/c1-10-17(11(2)27(26-10)9-12-5-3-4-6-14(12)21)19(28)25-24-18-15(22)7-13(20)8-16(18)23/h3-8,24H,9H2,1-2H3,(H,25,28)
InChIKeyLYESRQDLXGQCFE-UHFFFAOYSA-N
MW458.18 g/mol
LogP5.92
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N'-(2,4,6-trichlorophenyl)pyrazole-4-carbohydrazide

1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N'-(2,4,6-trichlorophenyl)pyrazole-4-carbohydrazide (PubChem CID 29204279) has the molecular formula C19H16Cl4N4O and a molecular weight of 458.18 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N'-(2,4,6-trichlorophenyl)pyrazole-4-carbohydrazide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N'-(2,4,6-trichlorophenyl)pyrazole-4-carbohydrazide
PubChem CID29204279
Molecular FormulaC19H16Cl4N4O
Molecular Weight458.18 g/mol
Exact Mass456.01
IUPAC Name1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N'-(2,4,6-trichlorophenyl)pyrazole-4-carbohydrazide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl4N4O/c1-10-17(11(2)27(26-10)9-12-5-3-4-6-14(12)21)19(28)25-24-18-15(22)7-13(20)8-16(18)23/h3-8,24H,9H2,1-2H3,(H,25,28)
InChIKeyLYESRQDLXGQCFE-UHFFFAOYSA-N
XLogP5.92
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.18
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chlorophenyl)methyl]-N'-(2,5-dimethylfuran-3-carbonyl)-3,5-dimethylpyrazole-4-carbohydrazide
CID 7600649
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(2-methylphenyl)pyrazole-4-carboxamide
CID 8713967
5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N'-phenylpyrazole-4-carbohydrazide
CID 78774668
1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 8839325
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-pentan-3-ylpyrazole-4-carboxamide
CID 2121968
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119176931
1-[(2-chlorophenyl)methyl]-N-(3-hydroxypropyl)-3,5-dimethylpyrazole-4-carboxamide
CID 78798305
N-(2-aminoethyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119382459
(2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119243799
N-(1-amino-1-oxopropan-2-yl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 134045694

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N'-(2,4,6-trichlorophenyl)pyrazole-4-carbohydrazide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N'-(2,4,6-trichlorophenyl)pyrazole-4-carbohydrazide (CID 29204279) is 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N'-(2,4,6-trichlorophenyl)pyrazole-4-carbohydrazide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N'-(2,4,6-trichlorophenyl)pyrazole-4-carbohydrazide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N'-(2,4,6-trichlorophenyl)pyrazole-4-carbohydrazide is Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NNc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N'-(2,4,6-trichlorophenyl)pyrazole-4-carbohydrazide?
The InChIKey is LYESRQDLXGQCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl4N4O/c1-10-17(11(2)27(26-10)9-12-5-3-4-6-14(12)21)19(28)25-24-18-15(22)7-13(20)8-16(18)23/h3-8,24H,9H2,1-2H3,(H,25,28).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N'-(2,4,6-trichlorophenyl)pyrazole-4-carbohydrazide?
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N'-(2,4,6-trichlorophenyl)pyrazole-4-carbohydrazide has a molecular weight of 458.18 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N'-(2,4,6-trichlorophenyl)pyrazole-4-carbohydrazide is sourced from PubChem (CID 29204279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).