1-(4-fluoro-3-methylphenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea

C17H18F4N4O — CID 118715851

IUPAC1-(4-fluoro-3-methylphenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea
SMILESCc1cc(NC(=O)Nc2cc(C3CC3C)nn2CC(F)(F)F)ccc1F
InChIInChI=1S/C17H18F4N4O/c1-9-6-12(9)14-7-15(25(24-14)8-17(19,20)21)23-16(26)22-11-3-4-13(18)10(2)5-11/h3-5,7,9,12H,6,8H2,1-2H3,(H2,22,23,26)
InChIKeyOZNVAQFXGNOYPW-UHFFFAOYSA-N
MW370.35 g/mol
LogP4.66
Rot. Bonds4

About 1-(4-fluoro-3-methylphenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea

1-(4-fluoro-3-methylphenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea (PubChem CID 118715851) has the molecular formula C17H18F4N4O and a molecular weight of 370.35 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea
PubChem CID118715851
Molecular FormulaC17H18F4N4O
Molecular Weight370.35 g/mol
Exact Mass370.14
IUPAC Name1-(4-fluoro-3-methylphenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea
SMILESCc1cc(NC(=O)Nc2cc(C3CC3C)nn2CC(F)(F)F)ccc1F
InChIInChI=1S/C17H18F4N4O/c1-9-6-12(9)14-7-15(25(24-14)8-17(19,20)21)23-16(26)22-11-3-4-13(18)10(2)5-11/h3-5,7,9,12H,6,8H2,1-2H3,(H2,22,23,26)
InChIKeyOZNVAQFXGNOYPW-UHFFFAOYSA-N
XLogP4.66
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea (CID 118715851) is 1-(4-fluoro-3-methylphenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea is Cc1cc(NC(=O)Nc2cc(C3CC3C)nn2CC(F)(F)F)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea?
The InChIKey is OZNVAQFXGNOYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N4O/c1-9-6-12(9)14-7-15(25(24-14)8-17(19,20)21)23-16(26)22-11-3-4-13(18)10(2)5-11/h3-5,7,9,12H,6,8H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-(4-fluoro-3-methylphenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea?
1-(4-fluoro-3-methylphenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea has a molecular weight of 370.35 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-3-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea is sourced from PubChem (CID 118715851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).