1-(3,4-difluorophenyl)-3-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea

C13H11F5N4O — CID 71812406

IUPAC1-(3,4-difluorophenyl)-3-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea
SMILESCc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(CC(F)(F)F)n1
InChIInChI=1S/C13H11F5N4O/c1-7-4-11(22(21-7)6-13(16,17)18)20-12(23)19-8-2-3-9(14)10(15)5-8/h2-5H,6H2,1H3,(H2,19,20,23)
InChIKeyXIBSQLDZAQEYFF-UHFFFAOYSA-N
MW334.25 g/mol
LogP3.68
Rot. Bonds3

About 1-(3,4-difluorophenyl)-3-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea

1-(3,4-difluorophenyl)-3-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea (PubChem CID 71812406) has the molecular formula C13H11F5N4O and a molecular weight of 334.25 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea
PubChem CID71812406
Molecular FormulaC13H11F5N4O
Molecular Weight334.25 g/mol
Exact Mass334.09
IUPAC Name1-(3,4-difluorophenyl)-3-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea
SMILESCc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(CC(F)(F)F)n1
InChIInChI=1S/C13H11F5N4O/c1-7-4-11(22(21-7)6-13(16,17)18)20-12(23)19-8-2-3-9(14)10(15)5-8/h2-5H,6H2,1H3,(H2,19,20,23)
InChIKeyXIBSQLDZAQEYFF-UHFFFAOYSA-N
XLogP3.68
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ML297
CID 56642816
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1-(2,4-Difluorophenyl)-3-[4-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea
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1-[4-(4-Fluorophenyl)-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-phenyl-urea
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1-(4-Fluorophenyl)-3-[2-methyl-5-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea (CID 71812406) is 1-(3,4-difluorophenyl)-3-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea is Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(CC(F)(F)F)n1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea?
The InChIKey is XIBSQLDZAQEYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5N4O/c1-7-4-11(22(21-7)6-13(16,17)18)20-12(23)19-8-2-3-9(14)10(15)5-8/h2-5H,6H2,1H3,(H2,19,20,23).
What are the key properties of 1-(3,4-difluorophenyl)-3-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea?
1-(3,4-difluorophenyl)-3-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea has a molecular weight of 334.25 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea is sourced from PubChem (CID 71812406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).