1-(3-chloro-4-fluorophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea

C20H18ClFN4O — CID 70789160

IUPAC1-(3-chloro-4-fluorophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIInChI=1S/C20H18ClFN4O/c21-16-11-14(9-10-17(16)22)23-20(27)24-19-12-18(13-5-4-6-13)25-26(19)15-7-2-1-3-8-15/h1-3,7-13H,4-6H2,(H2,23,24,27)
InChIKeyFICICJIEUQQPMN-UHFFFAOYSA-N
MW384.84 g/mol
LogP5.58
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea

1-(3-chloro-4-fluorophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea (PubChem CID 70789160) has the molecular formula C20H18ClFN4O and a molecular weight of 384.84 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea
PubChem CID70789160
Molecular FormulaC20H18ClFN4O
Molecular Weight384.84 g/mol
Exact Mass384.12
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIInChI=1S/C20H18ClFN4O/c21-16-11-14(9-10-17(16)22)23-20(27)24-19-12-18(13-5-4-6-13)25-26(19)15-7-2-1-3-8-15/h1-3,7-13H,4-6H2,(H2,23,24,27)
InChIKeyFICICJIEUQQPMN-UHFFFAOYSA-N
XLogP5.58
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.84
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ML297
CID 56642816
3-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-1-phenylurea
CID 736191
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
3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylurea
CID 10871761
Pyrazolourea, 1a
CID 25210518
N-[3-(tert-butyl)-1-methyl-1H-pyrazol-5-yl]-N'-(3-chloro-2-methylphenyl)urea
CID 2811755
N-(3,4-dichlorophenyl)-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea
CID 2815052
N-(3-chlorophenyl)-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea
CID 2815115
1-(2-Tert-butyl-5-methylpyrazol-3-yl)-3-(3-chlorophenyl)urea
CID 2447447
N-(1-tert-butyl-3-cyclopropyl-1H-pyrazol-5-yl)-N'-(4-chlorophenyl)urea
CID 339572
3-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-1-phenylurea
CID 770920

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea (CID 70789160) is 1-(3-chloro-4-fluorophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea is O=C(Nc1ccc(F)c(Cl)c1)Nc1cc(C2CCC2)nn1-c1ccccc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea?
The InChIKey is FICICJIEUQQPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O/c21-16-11-14(9-10-17(16)22)23-20(27)24-19-12-18(13-5-4-6-13)25-26(19)15-7-2-1-3-8-15/h1-3,7-13H,4-6H2,(H2,23,24,27).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea?
1-(3-chloro-4-fluorophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea has a molecular weight of 384.84 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea is sourced from PubChem (CID 70789160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).