1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea

C14H9F9N4O — CID 2807790

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea
SMILESCn1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(F)(F)F)n1
InChIInChI=1S/C14H9F9N4O/c1-27-5-9(10(26-27)14(21,22)23)25-11(28)24-8-3-6(12(15,16)17)2-7(4-8)13(18,19)20/h2-5H,1H3,(H2,24,25,28)
InChIKeyVJJRPGTUZPABMR-UHFFFAOYSA-N
MW420.24 g/mol
LogP5.12
Rot. Bonds2

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea (PubChem CID 2807790) has the molecular formula C14H9F9N4O and a molecular weight of 420.24 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea
PubChem CID2807790
Molecular FormulaC14H9F9N4O
Molecular Weight420.24 g/mol
Exact Mass420.06
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea
SMILESCn1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(F)(F)F)n1
InChIInChI=1S/C14H9F9N4O/c1-27-5-9(10(26-27)14(21,22)23)25-11(28)24-8-3-6(12(15,16)17)2-7(4-8)13(18,19)20/h2-5H,1H3,(H2,24,25,28)
InChIKeyVJJRPGTUZPABMR-UHFFFAOYSA-N
XLogP5.12
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.24
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea (CID 2807790) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea is Cn1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(F)(F)F)n1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea?
The InChIKey is VJJRPGTUZPABMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F9N4O/c1-27-5-9(10(26-27)14(21,22)23)25-11(28)24-8-3-6(12(15,16)17)2-7(4-8)13(18,19)20/h2-5H,1H3,(H2,24,25,28).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea has a molecular weight of 420.24 g/mol, XLogP of 5.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 2807790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).