3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-(3-fluorophenyl)-1-methylurea

C19H15ClF4N4O — CID 66644241

IUPAC3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-(3-fluorophenyl)-1-methylurea
SMILESCN(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1cccc(F)c1
InChIInChI=1S/C19H15ClF4N4O/c1-27(14-6-3-5-13(21)9-14)18(29)25-11-16-10-17(19(22,23)24)26-28(16)15-7-2-4-12(20)8-15/h2-10H,11H2,1H3,(H,25,29)
InChIKeyVJONSIPSIMDOAH-UHFFFAOYSA-N
MW426.80 g/mol
LogP5.03
Rot. Bonds4

About 3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-(3-fluorophenyl)-1-methylurea

3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-(3-fluorophenyl)-1-methylurea (PubChem CID 66644241) has the molecular formula C19H15ClF4N4O and a molecular weight of 426.80 g/mol. Its IUPAC name is 3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-(3-fluorophenyl)-1-methylurea.

Molecular Properties

Compound Name3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-(3-fluorophenyl)-1-methylurea
PubChem CID66644241
Molecular FormulaC19H15ClF4N4O
Molecular Weight426.80 g/mol
Exact Mass426.09
IUPAC Name3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-(3-fluorophenyl)-1-methylurea
SMILESCN(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1cccc(F)c1
InChIInChI=1S/C19H15ClF4N4O/c1-27(14-6-3-5-13(21)9-14)18(29)25-11-16-10-17(19(22,23)24)26-28(16)15-7-2-4-12(20)8-15/h2-10H,11H2,1H3,(H,25,29)
InChIKeyVJONSIPSIMDOAH-UHFFFAOYSA-N
XLogP5.03
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.80
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-(3-fluorophenyl)-1-methylurea?
The IUPAC name of 3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-(3-fluorophenyl)-1-methylurea (CID 66644241) is 3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-(3-fluorophenyl)-1-methylurea.
What is the SMILES notation for 3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-(3-fluorophenyl)-1-methylurea?
The canonical SMILES for 3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-(3-fluorophenyl)-1-methylurea is CN(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1cccc(F)c1.
What is the InChIKey of 3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-(3-fluorophenyl)-1-methylurea?
The InChIKey is VJONSIPSIMDOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4N4O/c1-27(14-6-3-5-13(21)9-14)18(29)25-11-16-10-17(19(22,23)24)26-28(16)15-7-2-4-12(20)8-15/h2-10H,11H2,1H3,(H,25,29).
What are the key properties of 3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-(3-fluorophenyl)-1-methylurea?
3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-(3-fluorophenyl)-1-methylurea has a molecular weight of 426.80 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-(3-fluorophenyl)-1-methylurea is sourced from PubChem (CID 66644241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).