1-[2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C20H19F3N4O — CID 4146705

IUPAC1-[2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)n1cc(-c2ccccc2NC(=O)Nc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C20H19F3N4O/c1-13(2)27-12-14(11-24-27)17-8-3-4-9-18(17)26-19(28)25-16-7-5-6-15(10-16)20(21,22)23/h3-13H,1-2H3,(H2,25,26,28)
InChIKeyWHYMKGCNQGFUKT-UHFFFAOYSA-N
MW388.39 g/mol
LogP5.79
Rot. Bonds4

About 1-[2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 4146705) has the molecular formula C20H19F3N4O and a molecular weight of 388.39 g/mol. Its IUPAC name is 1-[2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID4146705
Molecular FormulaC20H19F3N4O
Molecular Weight388.39 g/mol
Exact Mass388.15
IUPAC Name1-[2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)n1cc(-c2ccccc2NC(=O)Nc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C20H19F3N4O/c1-13(2)27-12-14(11-24-27)17-8-3-4-9-18(17)26-19(28)25-16-7-5-6-15(10-16)20(21,22)23/h3-13H,1-2H3,(H2,25,26,28)
InChIKeyWHYMKGCNQGFUKT-UHFFFAOYSA-N
XLogP5.79
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.39
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 4146705) is 1-[2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)n1cc(-c2ccccc2NC(=O)Nc2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of 1-[2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is WHYMKGCNQGFUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O/c1-13(2)27-12-14(11-24-27)17-8-3-4-9-18(17)26-19(28)25-16-7-5-6-15(10-16)20(21,22)23/h3-13H,1-2H3,(H2,25,26,28).
What are the key properties of 1-[2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 388.39 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4146705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).