3-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]benzenesulfonamide

C22H17F3N4O2S — CID 166490727

IUPAC3-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N4O2S/c1-13-20(21(29-28-13)14-7-9-27-10-8-14)16-5-6-18(19(12-16)22(23,24)25)15-3-2-4-17(11-15)32(26,30)31/h2-12H,1H3,(H,28,29)(H2,26,30,31)
InChIKeyQVWRYNBRCWCJRD-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.78
Rot. Bonds4

About 3-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]benzenesulfonamide

3-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 166490727) has the molecular formula C22H17F3N4O2S and a molecular weight of 458.47 g/mol. Its IUPAC name is 3-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID166490727
Molecular FormulaC22H17F3N4O2S
Molecular Weight458.47 g/mol
Exact Mass458.10
IUPAC Name3-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N4O2S/c1-13-20(21(29-28-13)14-7-9-27-10-8-14)16-5-6-18(19(12-16)22(23,24)25)15-3-2-4-17(11-15)32(26,30)31/h2-12H,1H3,(H,28,29)(H2,26,30,31)
InChIKeyQVWRYNBRCWCJRD-UHFFFAOYSA-N
XLogP4.78
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]benzenesulfonamide (CID 166490727) is 3-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]benzenesulfonamide is Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is QVWRYNBRCWCJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2S/c1-13-20(21(29-28-13)14-7-9-27-10-8-14)16-5-6-18(19(12-16)22(23,24)25)15-3-2-4-17(11-15)32(26,30)31/h2-12H,1H3,(H,28,29)(H2,26,30,31).
What are the key properties of 3-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]benzenesulfonamide?
3-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 458.47 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 166490727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).