1-[[1-(2,3-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea

C21H20F4N4O2 — CID 70815819

IUPAC1-[[1-(2,3-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
SMILESCc1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2ccc(CO)c(F)c2)c1C
InChIInChI=1S/C21H20F4N4O2/c1-12-4-3-5-18(13(12)2)29-16(9-19(28-29)21(23,24)25)10-26-20(31)27-15-7-6-14(11-30)17(22)8-15/h3-9,30H,10-11H2,1-2H3,(H2,26,27,31)
InChIKeyVMOUTRCKSMTWKX-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.46
Rot. Bonds5

About 1-[[1-(2,3-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea

1-[[1-(2,3-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea (PubChem CID 70815819) has the molecular formula C21H20F4N4O2 and a molecular weight of 436.41 g/mol. Its IUPAC name is 1-[[1-(2,3-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-(2,3-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
PubChem CID70815819
Molecular FormulaC21H20F4N4O2
Molecular Weight436.41 g/mol
Exact Mass436.15
IUPAC Name1-[[1-(2,3-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
SMILESCc1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2ccc(CO)c(F)c2)c1C
InChIInChI=1S/C21H20F4N4O2/c1-12-4-3-5-18(13(12)2)29-16(9-19(28-29)21(23,24)25)10-26-20(31)27-15-7-6-14(11-30)17(22)8-15/h3-9,30H,10-11H2,1-2H3,(H2,26,27,31)
InChIKeyVMOUTRCKSMTWKX-UHFFFAOYSA-N
XLogP4.46
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[1-(2,3-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,3-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea?
The IUPAC name of 1-[[1-(2,3-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea (CID 70815819) is 1-[[1-(2,3-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea.
What is the SMILES notation for 1-[[1-(2,3-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea?
The canonical SMILES for 1-[[1-(2,3-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea is Cc1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2ccc(CO)c(F)c2)c1C.
What is the InChIKey of 1-[[1-(2,3-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea?
The InChIKey is VMOUTRCKSMTWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O2/c1-12-4-3-5-18(13(12)2)29-16(9-19(28-29)21(23,24)25)10-26-20(31)27-15-7-6-14(11-30)17(22)8-15/h3-9,30H,10-11H2,1-2H3,(H2,26,27,31).
What are the key properties of 1-[[1-(2,3-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea?
1-[[1-(2,3-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea has a molecular weight of 436.41 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,3-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea is sourced from PubChem (CID 70815819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).