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

C12H10ClF3N4O — CID 2807795

IUPAC1-(4-chlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea
SMILESCn1cc(NC(=O)Nc2ccc(Cl)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C12H10ClF3N4O/c1-20-6-9(10(19-20)12(14,15)16)18-11(21)17-8-4-2-7(13)3-5-8/h2-6H,1H3,(H2,17,18,21)
InChIKeyXZIGZPRJTPDGCR-UHFFFAOYSA-N
MW318.69 g/mol
LogP3.74
Rot. Bonds2

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

1-(4-chlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea (PubChem CID 2807795) has the molecular formula C12H10ClF3N4O and a molecular weight of 318.69 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea
PubChem CID2807795
Molecular FormulaC12H10ClF3N4O
Molecular Weight318.69 g/mol
Exact Mass318.05
IUPAC Name1-(4-chlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea
SMILESCn1cc(NC(=O)Nc2ccc(Cl)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C12H10ClF3N4O/c1-20-6-9(10(19-20)12(14,15)16)18-11(21)17-8-4-2-7(13)3-5-8/h2-6H,1H3,(H2,17,18,21)
InChIKeyXZIGZPRJTPDGCR-UHFFFAOYSA-N
XLogP3.74
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.69
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 727784
1-(1,3-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)urea
CID 2811435
N-(4-chlorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)amino]acetamide
CID 102805280
1-(cyclobutylmethyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea
CID 146129965
1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-chlorophenyl)urea
CID 11583429
1-(1,3-dimethylpyrazol-4-yl)-3-[4-(1-hydroxyethyl)phenyl]urea
CID 102807086
N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 68915098
4-(1-methyl-1,2,4-triazol-3-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
CID 136521772
1-tert-butyl-3-(4-chlorophenyl)urea
CID 709303
N-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 23661198
1-(4-chlorophenyl)-3-(2-fluoro-5-methylphenyl)urea
CID 742689
N-[4-(methanesulfonamido)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87020352

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea (CID 2807795) is 1-(4-chlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea is Cn1cc(NC(=O)Nc2ccc(Cl)cc2)c(C(F)(F)F)n1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea?
The InChIKey is XZIGZPRJTPDGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N4O/c1-20-6-9(10(19-20)12(14,15)16)18-11(21)17-8-4-2-7(13)3-5-8/h2-6H,1H3,(H2,17,18,21).
What are the key properties of 1-(4-chlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea?
1-(4-chlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea has a molecular weight of 318.69 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 2807795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).