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

C19H13F7N4O — CID 2810697

IUPAC1-(4-fluorophenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea
SMILESCn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H13F7N4O/c1-30-16(28-17(31)27-13-7-5-12(20)6-8-13)14(15(29-30)19(24,25)26)10-3-2-4-11(9-10)18(21,22)23/h2-9H,1H3,(H2,27,28,31)
InChIKeyFIEPNTXWDAOXCG-UHFFFAOYSA-N
MW446.33 g/mol
LogP5.91
Rot. Bonds3

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

1-(4-fluorophenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea (PubChem CID 2810697) has the molecular formula C19H13F7N4O and a molecular weight of 446.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea
PubChem CID2810697
Molecular FormulaC19H13F7N4O
Molecular Weight446.33 g/mol
Exact Mass446.10
IUPAC Name1-(4-fluorophenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea
SMILESCn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H13F7N4O/c1-30-16(28-17(31)27-13-7-5-12(20)6-8-13)14(15(29-30)19(24,25)26)10-3-2-4-11(9-10)18(21,22)23/h2-9H,1H3,(H2,27,28,31)
InChIKeyFIEPNTXWDAOXCG-UHFFFAOYSA-N
XLogP5.91
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea (CID 2810697) is 1-(4-fluorophenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea is Cn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea?
The InChIKey is FIEPNTXWDAOXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F7N4O/c1-30-16(28-17(31)27-13-7-5-12(20)6-8-13)14(15(29-30)19(24,25)26)10-3-2-4-11(9-10)18(21,22)23/h2-9H,1H3,(H2,27,28,31).
What are the key properties of 1-(4-fluorophenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea?
1-(4-fluorophenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea has a molecular weight of 446.33 g/mol, XLogP of 5.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea is sourced from PubChem (CID 2810697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).