1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chlorophenyl)urea

C21H21ClN4O — CID 118715833

IUPAC1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chlorophenyl)urea
SMILESCC1CC1c1cc(NC(=O)Nc2cccc(Cl)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C21H21ClN4O/c1-14-10-18(14)19-12-20(26(25-19)13-15-6-3-2-4-7-15)24-21(27)23-17-9-5-8-16(22)11-17/h2-9,11-12,14,18H,10,13H2,1H3,(H2,23,24,27)
InChIKeyDFRQBAISHXAVRQ-UHFFFAOYSA-N
MW380.88 g/mol
LogP5.35
Rot. Bonds5

About 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chlorophenyl)urea

1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chlorophenyl)urea (PubChem CID 118715833) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chlorophenyl)urea
PubChem CID118715833
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chlorophenyl)urea
SMILESCC1CC1c1cc(NC(=O)Nc2cccc(Cl)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C21H21ClN4O/c1-14-10-18(14)19-12-20(26(25-19)13-15-6-3-2-4-7-15)24-21(27)23-17-9-5-8-16(22)11-17/h2-9,11-12,14,18H,10,13H2,1H3,(H2,23,24,27)
InChIKeyDFRQBAISHXAVRQ-UHFFFAOYSA-N
XLogP5.35
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.88
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-(3-Tert-Butyl-1-Phenyl-1h-Pyrazol-5-Yl)-3-(2,3-Dichlorophenyl)urea
CID 5327064
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
N-(3,5-dimethylphenyl)-N'-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea
CID 2815275
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chlorophenyl)urea (CID 118715833) is 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chlorophenyl)urea is CC1CC1c1cc(NC(=O)Nc2cccc(Cl)c2)n(Cc2ccccc2)n1.
What is the InChIKey of 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chlorophenyl)urea?
The InChIKey is DFRQBAISHXAVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-14-10-18(14)19-12-20(26(25-19)13-15-6-3-2-4-7-15)24-21(27)23-17-9-5-8-16(22)11-17/h2-9,11-12,14,18H,10,13H2,1H3,(H2,23,24,27).
What are the key properties of 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chlorophenyl)urea?
1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chlorophenyl)urea has a molecular weight of 380.88 g/mol, XLogP of 5.35, 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-chlorophenyl)urea is sourced from PubChem (CID 118715833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).