1-[3-(1-methylcyclopropyl)-1-phenylpyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea

C21H19F3N4O — CID 118715829

IUPAC1-[3-(1-methylcyclopropyl)-1-phenylpyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC1(c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H19F3N4O/c1-20(11-12-20)17-13-18(28(27-17)16-5-3-2-4-6-16)26-19(29)25-15-9-7-14(8-10-15)21(22,23)24/h2-10,13H,11-12H2,1H3,(H2,25,26,29)
InChIKeyLNTOZVGJRVNTIE-UHFFFAOYSA-N
MW400.40 g/mol
LogP5.59
Rot. Bonds4

About 1-[3-(1-methylcyclopropyl)-1-phenylpyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-(1-methylcyclopropyl)-1-phenylpyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 118715829) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 1-[3-(1-methylcyclopropyl)-1-phenylpyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(1-methylcyclopropyl)-1-phenylpyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID118715829
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name1-[3-(1-methylcyclopropyl)-1-phenylpyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC1(c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H19F3N4O/c1-20(11-12-20)17-13-18(28(27-17)16-5-3-2-4-6-16)26-19(29)25-15-9-7-14(8-10-15)21(22,23)24/h2-10,13H,11-12H2,1H3,(H2,25,26,29)
InChIKeyLNTOZVGJRVNTIE-UHFFFAOYSA-N
XLogP5.59
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-(1-methylcyclopropyl)-1-phenylpyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylcyclopropyl)-1-phenylpyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(1-methylcyclopropyl)-1-phenylpyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 118715829) is 1-[3-(1-methylcyclopropyl)-1-phenylpyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(1-methylcyclopropyl)-1-phenylpyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(1-methylcyclopropyl)-1-phenylpyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea is CC1(c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n(-c3ccccc3)n2)CC1.
What is the InChIKey of 1-[3-(1-methylcyclopropyl)-1-phenylpyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is LNTOZVGJRVNTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-20(11-12-20)17-13-18(28(27-17)16-5-3-2-4-6-16)26-19(29)25-15-9-7-14(8-10-15)21(22,23)24/h2-10,13H,11-12H2,1H3,(H2,25,26,29).
What are the key properties of 1-[3-(1-methylcyclopropyl)-1-phenylpyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-(1-methylcyclopropyl)-1-phenylpyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 400.40 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylcyclopropyl)-1-phenylpyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118715829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).