1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

C18H13ClF4N4O — CID 19447936

IUPAC1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cnn(Cc2ccc(F)cc2Cl)c1
InChIInChI=1S/C18H13ClF4N4O/c19-16-7-13(20)5-4-11(16)9-27-10-15(8-24-27)26-17(28)25-14-3-1-2-12(6-14)18(21,22)23/h1-8,10H,9H2,(H2,25,26,28)
InChIKeyDHIFWGAGJSVFJK-UHFFFAOYSA-N
MW412.77 g/mol
LogP5.39
Rot. Bonds4

About 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 19447936) has the molecular formula C18H13ClF4N4O and a molecular weight of 412.77 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID19447936
Molecular FormulaC18H13ClF4N4O
Molecular Weight412.77 g/mol
Exact Mass412.07
IUPAC Name1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cnn(Cc2ccc(F)cc2Cl)c1
InChIInChI=1S/C18H13ClF4N4O/c19-16-7-13(20)5-4-11(16)9-27-10-15(8-24-27)26-17(28)25-14-3-1-2-12(6-14)18(21,22)23/h1-8,10H,9H2,(H2,25,26,28)
InChIKeyDHIFWGAGJSVFJK-UHFFFAOYSA-N
XLogP5.39
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.77
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447776
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447957
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19449749
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylacetamide
CID 19412651
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19336125
1-[1-(methoxymethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19449693
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylbenzamide
CID 19412652
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267705
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-methoxyacetamide
CID 39853882
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylbutanamide
CID 35592036
1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19407497
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344361

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 19447936) is 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cnn(Cc2ccc(F)cc2Cl)c1.
What is the InChIKey of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is DHIFWGAGJSVFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF4N4O/c19-16-7-13(20)5-4-11(16)9-27-10-15(8-24-27)26-17(28)25-14-3-1-2-12(6-14)18(21,22)23/h1-8,10H,9H2,(H2,25,26,28).
What are the key properties of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 412.77 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 19447936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).