3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-1-ethylurea

C20H19ClF2N4O — CID 86970061

IUPAC3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-1-ethylurea
SMILESCCN(Cc1c(F)cccc1F)C(=O)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H19ClF2N4O/c1-2-26(13-17-18(22)4-3-5-19(17)23)20(28)24-10-14-11-25-27(12-14)16-8-6-15(21)7-9-16/h3-9,11-12H,2,10,13H2,1H3,(H,24,28)
InChIKeyYBZABXHWCGSQKY-UHFFFAOYSA-N
MW404.85 g/mol
LogP4.54
Rot. Bonds6

About 3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-1-ethylurea

3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-1-ethylurea (PubChem CID 86970061) has the molecular formula C20H19ClF2N4O and a molecular weight of 404.85 g/mol. Its IUPAC name is 3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-1-ethylurea.

Molecular Properties

Compound Name3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-1-ethylurea
PubChem CID86970061
Molecular FormulaC20H19ClF2N4O
Molecular Weight404.85 g/mol
Exact Mass404.12
IUPAC Name3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-1-ethylurea
SMILESCCN(Cc1c(F)cccc1F)C(=O)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H19ClF2N4O/c1-2-26(13-17-18(22)4-3-5-19(17)23)20(28)24-10-14-11-25-27(12-14)16-8-6-15(21)7-9-16/h3-9,11-12H,2,10,13H2,1H3,(H,24,28)
InChIKeyYBZABXHWCGSQKY-UHFFFAOYSA-N
XLogP4.54
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[1-(4-chlorophenyl)pyrazol-4-yl]methylcarbamoyl-ethylamino]methyl]-N,N-dimethylbenzamide
CID 86970424
3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-cyclohexyl-1-ethylurea
CID 86970448
3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 86970017
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 86968301
4-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-N,1-N-diethylpiperidine-1,4-dicarboxamide
CID 86968271
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 86968538
2,3-dichloro-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]benzamide
CID 86968465
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide
CID 86968262
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 86968285
4-(4-chlorophenyl)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-oxobutanamide
CID 86968466
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 86970075
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-ethoxypyridine-3-carboxamide
CID 86968541

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-1-ethylurea?
The IUPAC name of 3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-1-ethylurea (CID 86970061) is 3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-1-ethylurea.
What is the SMILES notation for 3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-1-ethylurea?
The canonical SMILES for 3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-1-ethylurea is CCN(Cc1c(F)cccc1F)C(=O)NCc1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-1-ethylurea?
The InChIKey is YBZABXHWCGSQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N4O/c1-2-26(13-17-18(22)4-3-5-19(17)23)20(28)24-10-14-11-25-27(12-14)16-8-6-15(21)7-9-16/h3-9,11-12H,2,10,13H2,1H3,(H,24,28).
What are the key properties of 3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-1-ethylurea?
3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-1-ethylurea has a molecular weight of 404.85 g/mol, XLogP of 4.54, 6 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-[(2,6-difluorophenyl)methyl]-1-ethylurea is sourced from PubChem (CID 86970061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).