1-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C20H19F3N4O — CID 155519078

IUPAC1-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)c1cc(-c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)n[nH]1
InChIInChI=1S/C20H19F3N4O/c1-12(2)17-11-18(27-26-17)13-5-3-7-15(9-13)24-19(28)25-16-8-4-6-14(10-16)20(21,22)23/h3-12H,1-2H3,(H,26,27)(H2,24,25,28)
InChIKeyKMRSFOJOOJIQHU-UHFFFAOYSA-N
MW388.39 g/mol
LogP5.86
Rot. Bonds4

About 1-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 155519078) has the molecular formula C20H19F3N4O and a molecular weight of 388.39 g/mol. Its IUPAC name is 1-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID155519078
Molecular FormulaC20H19F3N4O
Molecular Weight388.39 g/mol
Exact Mass388.15
IUPAC Name1-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)c1cc(-c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)n[nH]1
InChIInChI=1S/C20H19F3N4O/c1-12(2)17-11-18(27-26-17)13-5-3-7-15(9-13)24-19(28)25-16-8-4-6-14(10-16)20(21,22)23/h3-12H,1-2H3,(H,26,27)(H2,24,25,28)
InChIKeyKMRSFOJOOJIQHU-UHFFFAOYSA-N
XLogP5.86
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.39
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 155519078) is 1-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)c1cc(-c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)n[nH]1.
What is the InChIKey of 1-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is KMRSFOJOOJIQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O/c1-12(2)17-11-18(27-26-17)13-5-3-7-15(9-13)24-19(28)25-16-8-4-6-14(10-16)20(21,22)23/h3-12H,1-2H3,(H,26,27)(H2,24,25,28).
What are the key properties of 1-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 388.39 g/mol, XLogP of 5.86, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 155519078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).