1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chloro-4-fluorophenyl)urea

C21H20ClFN4O — CID 118715832

IUPAC1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chloro-4-fluorophenyl)urea
SMILESCC1CC1c1cc(NC(=O)Nc2ccc(F)c(Cl)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C21H20ClFN4O/c1-13-9-16(13)19-11-20(27(26-19)12-14-5-3-2-4-6-14)25-21(28)24-15-7-8-18(23)17(22)10-15/h2-8,10-11,13,16H,9,12H2,1H3,(H2,24,25,28)
InChIKeyYMJPKYNXKLDGMK-UHFFFAOYSA-N
MW398.87 g/mol
LogP5.49
Rot. Bonds5

About 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chloro-4-fluorophenyl)urea

1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chloro-4-fluorophenyl)urea (PubChem CID 118715832) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chloro-4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chloro-4-fluorophenyl)urea
PubChem CID118715832
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chloro-4-fluorophenyl)urea
SMILESCC1CC1c1cc(NC(=O)Nc2ccc(F)c(Cl)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C21H20ClFN4O/c1-13-9-16(13)19-11-20(27(26-19)12-14-5-3-2-4-6-14)25-21(28)24-15-7-8-18(23)17(22)10-15/h2-8,10-11,13,16H,9,12H2,1H3,(H2,24,25,28)
InChIKeyYMJPKYNXKLDGMK-UHFFFAOYSA-N
XLogP5.49
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.87
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chloro-4-fluorophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-Tert-Butyl-2-Methyl-2h-Pyrazol-3-Yl)-3-(4-Chloro-Phenyl)-Urea
CID 446816
N-((3Z)-5-Tert-butyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene)-N'-(4-chlorophenyl)urea
CID 656949
1-(4-Fluorophenyl)-3-[4-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-3-pyrazolyl]urea
CID 2810695
Pyrazolourea, 1a
CID 25210518
N-[3-(tert-butyl)-1-methyl-1H-pyrazol-5-yl]-N'-(3-chloro-2-methylphenyl)urea
CID 2811755
N-(3-chlorophenyl)-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea
CID 2815115
1-(5-Tert-butyl-2-methyl-3-pyrazolyl)-3-(3,5-dichlorophenyl)urea
CID 2822406
2-(3-chloro-4-fluorophenyl)-N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)acetamide
CID 146014436
1-(2-Tert-butyl-5-methylpyrazol-3-yl)-3-(3-chlorophenyl)urea
CID 2447447
N-(2-fluorophenyl)-N'-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea
CID 2815489
N-(1-tert-butyl-3-cyclopropyl-1H-pyrazol-5-yl)-N'-(4-chlorophenyl)urea
CID 339572
N'-(4-chlorophenyl)-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)urea
CID 2800079

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chloro-4-fluorophenyl)urea?
The IUPAC name of 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chloro-4-fluorophenyl)urea (CID 118715832) is 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chloro-4-fluorophenyl)urea.
What is the SMILES notation for 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chloro-4-fluorophenyl)urea?
The canonical SMILES for 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chloro-4-fluorophenyl)urea is CC1CC1c1cc(NC(=O)Nc2ccc(F)c(Cl)c2)n(Cc2ccccc2)n1.
What is the InChIKey of 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chloro-4-fluorophenyl)urea?
The InChIKey is YMJPKYNXKLDGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c1-13-9-16(13)19-11-20(27(26-19)12-14-5-3-2-4-6-14)25-21(28)24-15-7-8-18(23)17(22)10-15/h2-8,10-11,13,16H,9,12H2,1H3,(H2,24,25,28).
What are the key properties of 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chloro-4-fluorophenyl)urea?
1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chloro-4-fluorophenyl)urea has a molecular weight of 398.87 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chloro-4-fluorophenyl)urea is sourced from PubChem (CID 118715832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).