1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3,5-difluoro-4-(methanesulfonamidomethyl)phenyl]urea

C20H17ClF5N5O3S — CID 71565792

IUPAC1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3,5-difluoro-4-(methanesulfonamidomethyl)phenyl]urea
SMILESCS(=O)(=O)NCc1c(F)cc(NC(=O)NCc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cc1F
InChIInChI=1S/C20H17ClF5N5O3S/c1-35(33,34)28-10-15-16(22)6-12(7-17(15)23)29-19(32)27-9-14-8-18(20(24,25)26)30-31(14)13-4-2-3-11(21)5-13/h2-8,28H,9-10H2,1H3,(H2,27,29,32)
InChIKeyAZSVMIQDBHLKSS-UHFFFAOYSA-N
MW537.90 g/mol
LogP4.19
Rot. Bonds7

About 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3,5-difluoro-4-(methanesulfonamidomethyl)phenyl]urea

1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3,5-difluoro-4-(methanesulfonamidomethyl)phenyl]urea (PubChem CID 71565792) has the molecular formula C20H17ClF5N5O3S and a molecular weight of 537.90 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3,5-difluoro-4-(methanesulfonamidomethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3,5-difluoro-4-(methanesulfonamidomethyl)phenyl]urea
PubChem CID71565792
Molecular FormulaC20H17ClF5N5O3S
Molecular Weight537.90 g/mol
Exact Mass537.07
IUPAC Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3,5-difluoro-4-(methanesulfonamidomethyl)phenyl]urea
SMILESCS(=O)(=O)NCc1c(F)cc(NC(=O)NCc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cc1F
InChIInChI=1S/C20H17ClF5N5O3S/c1-35(33,34)28-10-15-16(22)6-12(7-17(15)23)29-19(32)27-9-14-8-18(20(24,25)26)30-31(14)13-4-2-3-11(21)5-13/h2-8,28H,9-10H2,1H3,(H2,27,29,32)
InChIKeyAZSVMIQDBHLKSS-UHFFFAOYSA-N
XLogP4.19
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.90
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816617
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea
CID 70816892
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyridin-3-ylurea
CID 71238405
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 123328677
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]urea
CID 70816346
1-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea
CID 70816600
1-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816455
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide
CID 71557523
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea
CID 71237892
1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816375
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(2,3-dihydroxypropoxy)phenyl]urea
CID 70816576
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3,5-difluoro-4-hydroxyphenyl)acetamide
CID 87087896

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3,5-difluoro-4-(methanesulfonamidomethyl)phenyl]urea?
The IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3,5-difluoro-4-(methanesulfonamidomethyl)phenyl]urea (CID 71565792) is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3,5-difluoro-4-(methanesulfonamidomethyl)phenyl]urea.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3,5-difluoro-4-(methanesulfonamidomethyl)phenyl]urea?
The canonical SMILES for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3,5-difluoro-4-(methanesulfonamidomethyl)phenyl]urea is CS(=O)(=O)NCc1c(F)cc(NC(=O)NCc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cc1F.
What is the InChIKey of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3,5-difluoro-4-(methanesulfonamidomethyl)phenyl]urea?
The InChIKey is AZSVMIQDBHLKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF5N5O3S/c1-35(33,34)28-10-15-16(22)6-12(7-17(15)23)29-19(32)27-9-14-8-18(20(24,25)26)30-31(14)13-4-2-3-11(21)5-13/h2-8,28H,9-10H2,1H3,(H2,27,29,32).
What are the key properties of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3,5-difluoro-4-(methanesulfonamidomethyl)phenyl]urea?
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3,5-difluoro-4-(methanesulfonamidomethyl)phenyl]urea has a molecular weight of 537.90 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3,5-difluoro-4-(methanesulfonamidomethyl)phenyl]urea is sourced from PubChem (CID 71565792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).