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

C22H20N4O2S — CID 166490782

IUPAC3-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILESCc1cc(-c2n[nH]c(C)c2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)ccn1
InChIInChI=1S/C22H20N4O2S/c1-14-12-19(10-11-24-14)22-21(15(2)25-26-22)17-8-6-16(7-9-17)18-4-3-5-20(13-18)29(23,27)28/h3-13H,1-2H3,(H,25,26)(H2,23,27,28)
InChIKeyPGECWGQWQVBMPM-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.07
Rot. Bonds4

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

3-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 166490782) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 3-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
PubChem CID166490782
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name3-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILESCc1cc(-c2n[nH]c(C)c2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)ccn1
InChIInChI=1S/C22H20N4O2S/c1-14-12-19(10-11-24-14)22-21(15(2)25-26-22)17-8-6-16(7-9-17)18-4-3-5-20(13-18)29(23,27)28/h3-13H,1-2H3,(H,25,26)(H2,23,27,28)
InChIKeyPGECWGQWQVBMPM-UHFFFAOYSA-N
XLogP4.07
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.07
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-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of 3-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide (CID 166490782) is 3-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide is Cc1cc(-c2n[nH]c(C)c2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)ccn1.
What is the InChIKey of 3-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide?
The InChIKey is PGECWGQWQVBMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-14-12-19(10-11-24-14)22-21(15(2)25-26-22)17-8-6-16(7-9-17)18-4-3-5-20(13-18)29(23,27)28/h3-13H,1-2H3,(H,25,26)(H2,23,27,28).
What are the key properties of 3-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide?
3-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 404.50 g/mol, XLogP of 4.07, 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-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 166490782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).