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

C22H17N5O2S — CID 166490675

IUPAC3-[2-cyano-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
SMILESCc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(C#N)c1
InChIInChI=1S/C22H17N5O2S/c1-14-21(22(27-26-14)15-7-9-25-10-8-15)17-5-6-20(18(11-17)13-23)16-3-2-4-19(12-16)30(24,28)29/h2-12H,1H3,(H,26,27)(H2,24,28,29)
InChIKeyVZXNVMSTYUKSGM-UHFFFAOYSA-N
MW415.48 g/mol
LogP3.63
Rot. Bonds4

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

3-[2-cyano-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide (PubChem CID 166490675) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is 3-[2-cyano-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[2-cyano-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
PubChem CID166490675
Molecular FormulaC22H17N5O2S
Molecular Weight415.48 g/mol
Exact Mass415.11
IUPAC Name3-[2-cyano-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
SMILESCc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(C#N)c1
InChIInChI=1S/C22H17N5O2S/c1-14-21(22(27-26-14)15-7-9-25-10-8-15)17-5-6-20(18(11-17)13-23)16-3-2-4-19(12-16)30(24,28)29/h2-12H,1H3,(H,26,27)(H2,24,28,29)
InChIKeyVZXNVMSTYUKSGM-UHFFFAOYSA-N
XLogP3.63
TPSA125.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide?
The IUPAC name of 3-[2-cyano-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide (CID 166490675) is 3-[2-cyano-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[2-cyano-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-[2-cyano-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide is Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(C#N)c1.
What is the InChIKey of 3-[2-cyano-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide?
The InChIKey is VZXNVMSTYUKSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S/c1-14-21(22(27-26-14)15-7-9-25-10-8-15)17-5-6-20(18(11-17)13-23)16-3-2-4-19(12-16)30(24,28)29/h2-12H,1H3,(H,26,27)(H2,24,28,29).
What are the key properties of 3-[2-cyano-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide?
3-[2-cyano-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide has a molecular weight of 415.48 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 166490675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).