1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea

C13H10F6N4O — CID 2807796

IUPAC1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCn1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C13H10F6N4O/c1-23-6-9(10(22-23)13(17,18)19)21-11(24)20-8-4-2-7(3-5-8)12(14,15)16/h2-6H,1H3,(H2,20,21,24)
InChIKeyWJVRLYHLGYVYCZ-UHFFFAOYSA-N
MW352.24 g/mol
LogP4.10
Rot. Bonds2

About 1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 2807796) has the molecular formula C13H10F6N4O and a molecular weight of 352.24 g/mol. Its IUPAC name is 1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID2807796
Molecular FormulaC13H10F6N4O
Molecular Weight352.24 g/mol
Exact Mass352.08
IUPAC Name1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCn1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C13H10F6N4O/c1-23-6-9(10(22-23)13(17,18)19)21-11(24)20-8-4-2-7(3-5-8)12(14,15)16/h2-6H,1H3,(H2,20,21,24)
InChIKeyWJVRLYHLGYVYCZ-UHFFFAOYSA-N
XLogP4.10
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 2807796) is 1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea is Cn1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)n1.
What is the InChIKey of 1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is WJVRLYHLGYVYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6N4O/c1-23-6-9(10(22-23)13(17,18)19)21-11(24)20-8-4-2-7(3-5-8)12(14,15)16/h2-6H,1H3,(H2,20,21,24).
What are the key properties of 1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 352.24 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2807796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).