1-[3-chloro-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylurea

C18H15ClF3N5O3S — CID 22315556

IUPAC1-[3-chloro-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylurea
SMILESCN(C(N)=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c(Cl)c1
InChIInChI=1S/C18H15ClF3N5O3S/c1-26(17(23)28)11-4-7-13(14(19)8-11)15-9-16(18(20,21)22)25-27(15)10-2-5-12(6-3-10)31(24,29)30/h2-9H,1H3,(H2,23,28)(H2,24,29,30)
InChIKeyBXRHXMJKQUCJBC-UHFFFAOYSA-N
MW473.86 g/mol
LogP3.37
Rot. Bonds4

About 1-[3-chloro-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylurea

1-[3-chloro-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylurea (PubChem CID 22315556) has the molecular formula C18H15ClF3N5O3S and a molecular weight of 473.86 g/mol. Its IUPAC name is 1-[3-chloro-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[3-chloro-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylurea
PubChem CID22315556
Molecular FormulaC18H15ClF3N5O3S
Molecular Weight473.86 g/mol
Exact Mass473.05
IUPAC Name1-[3-chloro-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylurea
SMILESCN(C(N)=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c(Cl)c1
InChIInChI=1S/C18H15ClF3N5O3S/c1-26(17(23)28)11-4-7-13(14(19)8-11)15-9-16(18(20,21)22)25-27(15)10-2-5-12(6-3-10)31(24,29)30/h2-9H,1H3,(H2,23,28)(H2,24,29,30)
InChIKeyBXRHXMJKQUCJBC-UHFFFAOYSA-N
XLogP3.37
TPSA124.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.86
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[3-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetamide
CID 22315543
1-[4-fluoro-3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylthiourea
CID 22315528
4-[5-[4-(aminomethyl)-2-[ethyl(methyl)amino]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 174423321
4-[5-[4-chloro-3-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315609
4-[5-(4-hydroxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 135848006
4-[5-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315448
4-[5-[5-propan-2-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 78324943
sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate
CID 173010956
4-[5-[2-chloro-4-(3-chlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 71150213
1-methyl-1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]urea
CID 22315588
4-[5-[4-(5-chlorothiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22316835
4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10201726

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylurea?
The IUPAC name of 1-[3-chloro-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylurea (CID 22315556) is 1-[3-chloro-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylurea.
What is the SMILES notation for 1-[3-chloro-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylurea?
The canonical SMILES for 1-[3-chloro-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylurea is CN(C(N)=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylurea?
The InChIKey is BXRHXMJKQUCJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O3S/c1-26(17(23)28)11-4-7-13(14(19)8-11)15-9-16(18(20,21)22)25-27(15)10-2-5-12(6-3-10)31(24,29)30/h2-9H,1H3,(H2,23,28)(H2,24,29,30).
What are the key properties of 1-[3-chloro-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylurea?
1-[3-chloro-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylurea has a molecular weight of 473.86 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylurea is sourced from PubChem (CID 22315556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).