1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-cyclopropyl-3-fluorophenyl)urea

C21H17ClF4N4O — CID 66644081

IUPAC1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-cyclopropyl-3-fluorophenyl)urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1ccc(C2CC2)c(F)c1
InChIInChI=1S/C21H17ClF4N4O/c22-13-2-1-3-15(8-13)30-16(10-19(29-30)21(24,25)26)11-27-20(31)28-14-6-7-17(12-4-5-12)18(23)9-14/h1-3,6-10,12H,4-5,11H2,(H2,27,28,31)
InChIKeyKPCZXNHTLREUJC-UHFFFAOYSA-N
MW452.84 g/mol
LogP5.88
Rot. Bonds5

About 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-cyclopropyl-3-fluorophenyl)urea

1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-cyclopropyl-3-fluorophenyl)urea (PubChem CID 66644081) has the molecular formula C21H17ClF4N4O and a molecular weight of 452.84 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-cyclopropyl-3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-cyclopropyl-3-fluorophenyl)urea
PubChem CID66644081
Molecular FormulaC21H17ClF4N4O
Molecular Weight452.84 g/mol
Exact Mass452.10
IUPAC Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-cyclopropyl-3-fluorophenyl)urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1ccc(C2CC2)c(F)c1
InChIInChI=1S/C21H17ClF4N4O/c22-13-2-1-3-15(8-13)30-16(10-19(29-30)21(24,25)26)11-27-20(31)28-14-6-7-17(12-4-5-12)18(23)9-14/h1-3,6-10,12H,4-5,11H2,(H2,27,28,31)
InChIKeyKPCZXNHTLREUJC-UHFFFAOYSA-N
XLogP5.88
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.84
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-cyclopropyl-3-fluorophenyl)urea?
The IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-cyclopropyl-3-fluorophenyl)urea (CID 66644081) is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-cyclopropyl-3-fluorophenyl)urea.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-cyclopropyl-3-fluorophenyl)urea?
The canonical SMILES for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-cyclopropyl-3-fluorophenyl)urea is O=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1ccc(C2CC2)c(F)c1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-cyclopropyl-3-fluorophenyl)urea?
The InChIKey is KPCZXNHTLREUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4O/c22-13-2-1-3-15(8-13)30-16(10-19(29-30)21(24,25)26)11-27-20(31)28-14-6-7-17(12-4-5-12)18(23)9-14/h1-3,6-10,12H,4-5,11H2,(H2,27,28,31).
What are the key properties of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-cyclopropyl-3-fluorophenyl)urea?
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-cyclopropyl-3-fluorophenyl)urea has a molecular weight of 452.84 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-cyclopropyl-3-fluorophenyl)urea is sourced from PubChem (CID 66644081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).