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

C20H18ClF3N4O — CID 86970017

IUPAC3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCN(Cc1cccc(C(F)(F)F)c1)C(=O)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H18ClF3N4O/c1-27(12-14-3-2-4-16(9-14)20(22,23)24)19(29)25-10-15-11-26-28(13-15)18-7-5-17(21)6-8-18/h2-9,11,13H,10,12H2,1H3,(H,25,29)
InChIKeyNAVQVQBNATXNGN-UHFFFAOYSA-N
MW422.84 g/mol
LogP4.89
Rot. Bonds5

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

3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 86970017) has the molecular formula C20H18ClF3N4O and a molecular weight of 422.84 g/mol. Its IUPAC name is 3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID86970017
Molecular FormulaC20H18ClF3N4O
Molecular Weight422.84 g/mol
Exact Mass422.11
IUPAC Name3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCN(Cc1cccc(C(F)(F)F)c1)C(=O)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H18ClF3N4O/c1-27(12-14-3-2-4-16(9-14)20(22,23)24)19(29)25-10-15-11-26-28(13-15)18-7-5-17(21)6-8-18/h2-9,11,13H,10,12H2,1H3,(H,25,29)
InChIKeyNAVQVQBNATXNGN-UHFFFAOYSA-N
XLogP4.89
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-1-ethylurea
CID 86970061
1-[(4-fluorophenyl)methyl]-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 51274161
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268197
1-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 33253657
1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 55809055
4-[[[1-(4-chlorophenyl)pyrazol-4-yl]methylcarbamoyl-ethylamino]methyl]-N,N-dimethylbenzamide
CID 86970424
1-[(4-chlorophenyl)methyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 42160017
3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-cyclohexyl-1-ethylurea
CID 86970448
1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 16608962
1-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 20931902
2,3-dichloro-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]benzamide
CID 86968465
1-(4-chlorophenyl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 46858281

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 86970017) is 3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea is CN(Cc1cccc(C(F)(F)F)c1)C(=O)NCc1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is NAVQVQBNATXNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O/c1-27(12-14-3-2-4-16(9-14)20(22,23)24)19(29)25-10-15-11-26-28(13-15)18-7-5-17(21)6-8-18/h2-9,11,13H,10,12H2,1H3,(H,25,29).
What are the key properties of 3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 422.84 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 86970017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).