2-[1-(cyanomethyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

C19H15F3N4O2S — CID 67645347

IUPAC2-[1-(cyanomethyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCc1ccccc1-c1c(-c2ccccc2S(N)(=O)=O)nn(CC#N)c1C(F)(F)F
InChIInChI=1S/C19H15F3N4O2S/c1-12-6-2-3-7-13(12)16-17(14-8-4-5-9-15(14)29(24,27)28)25-26(11-10-23)18(16)19(20,21)22/h2-9H,11H2,1H3,(H2,24,27,28)
InChIKeyFDPKACQRTZQSDC-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.72
Rot. Bonds4

About 2-[1-(cyanomethyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

2-[1-(cyanomethyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 67645347) has the molecular formula C19H15F3N4O2S and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-[1-(cyanomethyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[1-(cyanomethyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID67645347
Molecular FormulaC19H15F3N4O2S
Molecular Weight420.42 g/mol
Exact Mass420.09
IUPAC Name2-[1-(cyanomethyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCc1ccccc1-c1c(-c2ccccc2S(N)(=O)=O)nn(CC#N)c1C(F)(F)F
InChIInChI=1S/C19H15F3N4O2S/c1-12-6-2-3-7-13(12)16-17(14-8-4-5-9-15(14)29(24,27)28)25-26(11-10-23)18(16)19(20,21)22/h2-9H,11H2,1H3,(H2,24,27,28)
InChIKeyFDPKACQRTZQSDC-UHFFFAOYSA-N
XLogP3.72
TPSA101.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyanomethyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 2-[1-(cyanomethyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (CID 67645347) is 2-[1-(cyanomethyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-[1-(cyanomethyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2-[1-(cyanomethyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is Cc1ccccc1-c1c(-c2ccccc2S(N)(=O)=O)nn(CC#N)c1C(F)(F)F.
What is the InChIKey of 2-[1-(cyanomethyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is FDPKACQRTZQSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2S/c1-12-6-2-3-7-13(12)16-17(14-8-4-5-9-15(14)29(24,27)28)25-26(11-10-23)18(16)19(20,21)22/h2-9H,11H2,1H3,(H2,24,27,28).
What are the key properties of 2-[1-(cyanomethyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
2-[1-(cyanomethyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 420.42 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyanomethyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67645347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).