1-[(2-chlorophenyl)methyl]-N'-(2-fluorobenzoyl)-3,5-dimethylpyrazole-4-carbohydrazide

C20H18ClFN4O2 — CID 2161683

IUPAC1-[(2-chlorophenyl)methyl]-N'-(2-fluorobenzoyl)-3,5-dimethylpyrazole-4-carbohydrazide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NNC(=O)c1ccccc1F
InChIInChI=1S/C20H18ClFN4O2/c1-12-18(13(2)26(25-12)11-14-7-3-5-9-16(14)21)20(28)24-23-19(27)15-8-4-6-10-17(15)22/h3-10H,11H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyPWZZXKUGIOIQJO-UHFFFAOYSA-N
MW400.84 g/mol
LogP3.42
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-N'-(2-fluorobenzoyl)-3,5-dimethylpyrazole-4-carbohydrazide

1-[(2-chlorophenyl)methyl]-N'-(2-fluorobenzoyl)-3,5-dimethylpyrazole-4-carbohydrazide (PubChem CID 2161683) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N'-(2-fluorobenzoyl)-3,5-dimethylpyrazole-4-carbohydrazide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N'-(2-fluorobenzoyl)-3,5-dimethylpyrazole-4-carbohydrazide
PubChem CID2161683
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC Name1-[(2-chlorophenyl)methyl]-N'-(2-fluorobenzoyl)-3,5-dimethylpyrazole-4-carbohydrazide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NNC(=O)c1ccccc1F
InChIInChI=1S/C20H18ClFN4O2/c1-12-18(13(2)26(25-12)11-14-7-3-5-9-16(14)21)20(28)24-23-19(27)15-8-4-6-10-17(15)22/h3-10H,11H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyPWZZXKUGIOIQJO-UHFFFAOYSA-N
XLogP3.42
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 53.42
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N'-(2-fluorobenzoyl)-3,5-dimethylpyrazole-4-carbohydrazide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N'-(2-fluorobenzoyl)-3,5-dimethylpyrazole-4-carbohydrazide (CID 2161683) is 1-[(2-chlorophenyl)methyl]-N'-(2-fluorobenzoyl)-3,5-dimethylpyrazole-4-carbohydrazide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N'-(2-fluorobenzoyl)-3,5-dimethylpyrazole-4-carbohydrazide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N'-(2-fluorobenzoyl)-3,5-dimethylpyrazole-4-carbohydrazide is Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NNC(=O)c1ccccc1F.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N'-(2-fluorobenzoyl)-3,5-dimethylpyrazole-4-carbohydrazide?
The InChIKey is PWZZXKUGIOIQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c1-12-18(13(2)26(25-12)11-14-7-3-5-9-16(14)21)20(28)24-23-19(27)15-8-4-6-10-17(15)22/h3-10H,11H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N'-(2-fluorobenzoyl)-3,5-dimethylpyrazole-4-carbohydrazide?
1-[(2-chlorophenyl)methyl]-N'-(2-fluorobenzoyl)-3,5-dimethylpyrazole-4-carbohydrazide has a molecular weight of 400.84 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N'-(2-fluorobenzoyl)-3,5-dimethylpyrazole-4-carbohydrazide is sourced from PubChem (CID 2161683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).