1-(1-methylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea

C19H18F3N5O3S — CID 90145460

IUPAC1-(1-methylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
SMILESCn1ccc(NC(=O)Nc2cc(S(=O)(=O)NCC(F)(F)F)ccc2-c2ccccc2)n1
InChIInChI=1S/C19H18F3N5O3S/c1-27-10-9-17(26-27)25-18(28)24-16-11-14(31(29,30)23-12-19(20,21)22)7-8-15(16)13-5-3-2-4-6-13/h2-11,23H,12H2,1H3,(H2,24,25,26,28)
InChIKeyVRQVSWVMJYYMEZ-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.57
Rot. Bonds6

About 1-(1-methylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea

1-(1-methylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea (PubChem CID 90145460) has the molecular formula C19H18F3N5O3S and a molecular weight of 453.45 g/mol. Its IUPAC name is 1-(1-methylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-methylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
PubChem CID90145460
Molecular FormulaC19H18F3N5O3S
Molecular Weight453.45 g/mol
Exact Mass453.11
IUPAC Name1-(1-methylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
SMILESCn1ccc(NC(=O)Nc2cc(S(=O)(=O)NCC(F)(F)F)ccc2-c2ccccc2)n1
InChIInChI=1S/C19H18F3N5O3S/c1-27-10-9-17(26-27)25-18(28)24-16-11-14(31(29,30)23-12-19(20,21)22)7-8-15(16)13-5-3-2-4-6-13/h2-11,23H,12H2,1H3,(H2,24,25,26,28)
InChIKeyVRQVSWVMJYYMEZ-UHFFFAOYSA-N
XLogP3.57
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-Phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)urea
CID 90101618
1-(1,5-Dimethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
CID 90145405
1-(1-Ethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
CID 90145410
1-(2,5-Dimethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
CID 90145413
1-[4-(4-Fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(4-methylphenyl)sulfonylurea
CID 2810696
Spc 5002
CID 128886
N-[4-[(2-methylpyrazol-3-yl)sulfamoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 2808821
1-(2,4-Difluorophenyl)-3-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]urea
CID 4349269
1-(2-Methylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
CID 90101869
N-[2-[4-(aminomethyl)phenyl]-5-(2-fluoro-4-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-1-carboxamide
CID 140427988
3-methyl-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboximidamide
CID 141166723
N-[2-(2-fluoro-4-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-1-carboxamide
CID 142060164

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
The IUPAC name of 1-(1-methylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea (CID 90145460) is 1-(1-methylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea.
What is the SMILES notation for 1-(1-methylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
The canonical SMILES for 1-(1-methylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea is Cn1ccc(NC(=O)Nc2cc(S(=O)(=O)NCC(F)(F)F)ccc2-c2ccccc2)n1.
What is the InChIKey of 1-(1-methylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
The InChIKey is VRQVSWVMJYYMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3S/c1-27-10-9-17(26-27)25-18(28)24-16-11-14(31(29,30)23-12-19(20,21)22)7-8-15(16)13-5-3-2-4-6-13/h2-11,23H,12H2,1H3,(H2,24,25,26,28).
What are the key properties of 1-(1-methylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
1-(1-methylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea has a molecular weight of 453.45 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea is sourced from PubChem (CID 90145460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).