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

C26H26N4O2S — CID 134515419

IUPAC2-[1-cyclopentyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine
SMILESCc1cccc(-c2nn(C3CCCC3)cc2-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c2)n1
InChIInChI=1S/C26H26N4O2S/c1-18-6-5-9-24(28-18)26-23(17-30(29-26)21-7-3-4-8-21)20-14-15-27-25(16-20)19-10-12-22(13-11-19)33(2,31)32/h5-6,9-17,21H,3-4,7-8H2,1-2H3
InChIKeySHQZHMCYTYFFIH-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.50
Rot. Bonds5

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

2-[1-cyclopentyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine (PubChem CID 134515419) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 2-[1-cyclopentyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine.

Molecular Properties

Compound Name2-[1-cyclopentyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine
PubChem CID134515419
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name2-[1-cyclopentyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine
SMILESCc1cccc(-c2nn(C3CCCC3)cc2-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c2)n1
InChIInChI=1S/C26H26N4O2S/c1-18-6-5-9-24(28-18)26-23(17-30(29-26)21-7-3-4-8-21)20-14-15-27-25(16-20)19-10-12-22(13-11-19)33(2,31)32/h5-6,9-17,21H,3-4,7-8H2,1-2H3
InChIKeySHQZHMCYTYFFIH-UHFFFAOYSA-N
XLogP5.50
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclopentyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine?
The IUPAC name of 2-[1-cyclopentyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine (CID 134515419) is 2-[1-cyclopentyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine.
What is the SMILES notation for 2-[1-cyclopentyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine?
The canonical SMILES for 2-[1-cyclopentyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine is Cc1cccc(-c2nn(C3CCCC3)cc2-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c2)n1.
What is the InChIKey of 2-[1-cyclopentyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine?
The InChIKey is SHQZHMCYTYFFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-18-6-5-9-24(28-18)26-23(17-30(29-26)21-7-3-4-8-21)20-14-15-27-25(16-20)19-10-12-22(13-11-19)33(2,31)32/h5-6,9-17,21H,3-4,7-8H2,1-2H3.
What are the key properties of 2-[1-cyclopentyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine?
2-[1-cyclopentyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine has a molecular weight of 458.59 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclopentyl-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-3-yl]-6-methylpyridine is sourced from PubChem (CID 134515419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).