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

C22H21F3N4O — CID 118715838

IUPAC1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC1CC1c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C22H21F3N4O/c1-14-10-18(14)19-12-20(29(28-19)13-15-6-3-2-4-7-15)27-21(30)26-17-9-5-8-16(11-17)22(23,24)25/h2-9,11-12,14,18H,10,13H2,1H3,(H2,26,27,30)
InChIKeySDGQPBBLLYNKGX-UHFFFAOYSA-N
MW414.43 g/mol
LogP5.72
Rot. Bonds5

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

1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 118715838) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID118715838
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC1CC1c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C22H21F3N4O/c1-14-10-18(14)19-12-20(29(28-19)13-15-6-3-2-4-7-15)27-21(30)26-17-9-5-8-16(11-17)22(23,24)25/h2-9,11-12,14,18H,10,13H2,1H3,(H2,26,27,30)
InChIKeySDGQPBBLLYNKGX-UHFFFAOYSA-N
XLogP5.72
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 55.72
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
1-[4-(4-Bromophenyl)-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-(2,4-difluorophenyl)urea
CID 2810116
1-(4-Fluorophenyl)-3-[4-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-3-pyrazolyl]urea
CID 2810695
3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylurea
CID 10871761
N-(3,5-dimethylphenyl)-N'-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea
CID 2815275
4-fluoro-N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzene-1-carboximidamide
CID 2322836
N'-cyclopropyl-2-fluoro-N-(5-methyl-2-phenylpyrazol-3-yl)benzenecarboximidamide
CID 2323945
N-(2-fluorophenyl)-N'-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea
CID 2815489
3-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-1-phenylurea
CID 770920
1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-p-tolylurea
CID 1052080
1-(2,4-Difluorophenyl)-3-[4-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea
CID 2810118

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 118715838) is 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea is CC1CC1c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(Cc2ccccc2)n1.
What is the InChIKey of 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is SDGQPBBLLYNKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O/c1-14-10-18(14)19-12-20(29(28-19)13-15-6-3-2-4-7-15)27-21(30)26-17-9-5-8-16(11-17)22(23,24)25/h2-9,11-12,14,18H,10,13H2,1H3,(H2,26,27,30).
What are the key properties of 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 414.43 g/mol, XLogP of 5.72, 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-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118715838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).