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

C17H19F3N4O — CID 118715847

IUPAC1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(C3CC3C)nn2CC(F)(F)F)cc1
InChIInChI=1S/C17H19F3N4O/c1-10-3-5-12(6-4-10)21-16(25)22-15-8-14(13-7-11(13)2)23-24(15)9-17(18,19)20/h3-6,8,11,13H,7,9H2,1-2H3,(H2,21,22,25)
InChIKeyWAWFFWAJABODIS-UHFFFAOYSA-N
MW352.36 g/mol
LogP4.52
Rot. Bonds4

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

1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-(4-methylphenyl)urea (PubChem CID 118715847) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is 1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-(4-methylphenyl)urea
PubChem CID118715847
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC Name1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(C3CC3C)nn2CC(F)(F)F)cc1
InChIInChI=1S/C17H19F3N4O/c1-10-3-5-12(6-4-10)21-16(25)22-15-8-14(13-7-11(13)2)23-24(15)9-17(18,19)20/h3-6,8,11,13H,7,9H2,1-2H3,(H2,21,22,25)
InChIKeyWAWFFWAJABODIS-UHFFFAOYSA-N
XLogP4.52
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-(4-methylphenyl)urea (CID 118715847) is 1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cc(C3CC3C)nn2CC(F)(F)F)cc1.
What is the InChIKey of 1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-(4-methylphenyl)urea?
The InChIKey is WAWFFWAJABODIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O/c1-10-3-5-12(6-4-10)21-16(25)22-15-8-14(13-7-11(13)2)23-24(15)9-17(18,19)20/h3-6,8,11,13H,7,9H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-(4-methylphenyl)urea?
1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-(4-methylphenyl)urea has a molecular weight of 352.36 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 118715847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).