1-[3-(4-cyclopropyl-1-methylpyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C21H19F3N4O — CID 10126719

IUPAC1-[3-(4-cyclopropyl-1-methylpyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1ncc(C2CC2)c1-c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H19F3N4O/c1-28-19(18(12-25-28)13-8-9-13)14-4-2-6-16(10-14)26-20(29)27-17-7-3-5-15(11-17)21(22,23)24/h2-7,10-13H,8-9H2,1H3,(H2,26,27,29)
InChIKeyGODQIHLLGLPKCQ-UHFFFAOYSA-N
MW400.40 g/mol
LogP5.63
Rot. Bonds4

About 1-[3-(4-cyclopropyl-1-methylpyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-(4-cyclopropyl-1-methylpyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 10126719) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 1-[3-(4-cyclopropyl-1-methylpyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-cyclopropyl-1-methylpyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID10126719
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name1-[3-(4-cyclopropyl-1-methylpyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1ncc(C2CC2)c1-c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H19F3N4O/c1-28-19(18(12-25-28)13-8-9-13)14-4-2-6-16(10-14)26-20(29)27-17-7-3-5-15(11-17)21(22,23)24/h2-7,10-13H,8-9H2,1H3,(H2,26,27,29)
InChIKeyGODQIHLLGLPKCQ-UHFFFAOYSA-N
XLogP5.63
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 ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyclopropyl-1-methylpyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(4-cyclopropyl-1-methylpyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 10126719) is 1-[3-(4-cyclopropyl-1-methylpyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(4-cyclopropyl-1-methylpyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(4-cyclopropyl-1-methylpyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cn1ncc(C2CC2)c1-c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[3-(4-cyclopropyl-1-methylpyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is GODQIHLLGLPKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-28-19(18(12-25-28)13-8-9-13)14-4-2-6-16(10-14)26-20(29)27-17-7-3-5-15(11-17)21(22,23)24/h2-7,10-13H,8-9H2,1H3,(H2,26,27,29).
What are the key properties of 1-[3-(4-cyclopropyl-1-methylpyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-(4-cyclopropyl-1-methylpyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 400.40 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-cyclopropyl-1-methylpyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10126719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).