2-[1-cyclobutyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine

C25H24N4O2S — CID 134515462

IUPAC2-[1-cyclobutyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine
SMILESCc1cccc(-c2nn(C3CCC3)cc2-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c2)n1
InChIInChI=1S/C25H24N4O2S/c1-17-5-3-8-23(27-17)25-22(16-29(28-25)20-6-4-7-20)19-13-14-26-24(15-19)18-9-11-21(12-10-18)32(2,30)31/h3,5,8-16,20H,4,6-7H2,1-2H3
InChIKeyPWZFPJWFVDRWAK-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.11
Rot. Bonds5

About 2-[1-cyclobutyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine

2-[1-cyclobutyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine (PubChem CID 134515462) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[1-cyclobutyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine.

Molecular Properties

Compound Name2-[1-cyclobutyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine
PubChem CID134515462
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name2-[1-cyclobutyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine
SMILESCc1cccc(-c2nn(C3CCC3)cc2-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c2)n1
InChIInChI=1S/C25H24N4O2S/c1-17-5-3-8-23(27-17)25-22(16-29(28-25)20-6-4-7-20)19-13-14-26-24(15-19)18-9-11-21(12-10-18)32(2,30)31/h3,5,8-16,20H,4,6-7H2,1-2H3
InChIKeyPWZFPJWFVDRWAK-UHFFFAOYSA-N
XLogP5.11
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclobutyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine?
The IUPAC name of 2-[1-cyclobutyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine (CID 134515462) is 2-[1-cyclobutyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine.
What is the SMILES notation for 2-[1-cyclobutyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine?
The canonical SMILES for 2-[1-cyclobutyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine is Cc1cccc(-c2nn(C3CCC3)cc2-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c2)n1.
What is the InChIKey of 2-[1-cyclobutyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine?
The InChIKey is PWZFPJWFVDRWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-17-5-3-8-23(27-17)25-22(16-29(28-25)20-6-4-7-20)19-13-14-26-24(15-19)18-9-11-21(12-10-18)32(2,30)31/h3,5,8-16,20H,4,6-7H2,1-2H3.
What are the key properties of 2-[1-cyclobutyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine?
2-[1-cyclobutyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine has a molecular weight of 444.56 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclobutyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine is sourced from PubChem (CID 134515462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).