2-chloro-4-[3-methyl-5-(3-methylsulfonylpyrrol-1-yl)pyrazol-1-yl]pyridine

C14H13ClN4O2S — CID 141278749

IUPAC2-chloro-4-[3-methyl-5-(3-methylsulfonylpyrrol-1-yl)pyrazol-1-yl]pyridine
SMILESCc1cc(-n2ccc(S(C)(=O)=O)c2)n(-c2ccnc(Cl)c2)n1
InChIInChI=1S/C14H13ClN4O2S/c1-10-7-14(18-6-4-12(9-18)22(2,20)21)19(17-10)11-3-5-16-13(15)8-11/h3-9H,1-2H3
InChIKeyIJKVYJKVVNLJAE-UHFFFAOYSA-N
MW336.80 g/mol
LogP2.42
Rot. Bonds3

About 2-chloro-4-[3-methyl-5-(3-methylsulfonylpyrrol-1-yl)pyrazol-1-yl]pyridine

2-chloro-4-[3-methyl-5-(3-methylsulfonylpyrrol-1-yl)pyrazol-1-yl]pyridine (PubChem CID 141278749) has the molecular formula C14H13ClN4O2S and a molecular weight of 336.80 g/mol. Its IUPAC name is 2-chloro-4-[3-methyl-5-(3-methylsulfonylpyrrol-1-yl)pyrazol-1-yl]pyridine.

Molecular Properties

Compound Name2-chloro-4-[3-methyl-5-(3-methylsulfonylpyrrol-1-yl)pyrazol-1-yl]pyridine
PubChem CID141278749
Molecular FormulaC14H13ClN4O2S
Molecular Weight336.80 g/mol
Exact Mass336.04
IUPAC Name2-chloro-4-[3-methyl-5-(3-methylsulfonylpyrrol-1-yl)pyrazol-1-yl]pyridine
SMILESCc1cc(-n2ccc(S(C)(=O)=O)c2)n(-c2ccnc(Cl)c2)n1
InChIInChI=1S/C14H13ClN4O2S/c1-10-7-14(18-6-4-12(9-18)22(2,20)21)19(17-10)11-3-5-16-13(15)8-11/h3-9H,1-2H3
InChIKeyIJKVYJKVVNLJAE-UHFFFAOYSA-N
XLogP2.42
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-methyl-5-(3-methylsulfonylpyrrol-1-yl)pyrazol-1-yl]pyridine?
The IUPAC name of 2-chloro-4-[3-methyl-5-(3-methylsulfonylpyrrol-1-yl)pyrazol-1-yl]pyridine (CID 141278749) is 2-chloro-4-[3-methyl-5-(3-methylsulfonylpyrrol-1-yl)pyrazol-1-yl]pyridine.
What is the SMILES notation for 2-chloro-4-[3-methyl-5-(3-methylsulfonylpyrrol-1-yl)pyrazol-1-yl]pyridine?
The canonical SMILES for 2-chloro-4-[3-methyl-5-(3-methylsulfonylpyrrol-1-yl)pyrazol-1-yl]pyridine is Cc1cc(-n2ccc(S(C)(=O)=O)c2)n(-c2ccnc(Cl)c2)n1.
What is the InChIKey of 2-chloro-4-[3-methyl-5-(3-methylsulfonylpyrrol-1-yl)pyrazol-1-yl]pyridine?
The InChIKey is IJKVYJKVVNLJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2S/c1-10-7-14(18-6-4-12(9-18)22(2,20)21)19(17-10)11-3-5-16-13(15)8-11/h3-9H,1-2H3.
What are the key properties of 2-chloro-4-[3-methyl-5-(3-methylsulfonylpyrrol-1-yl)pyrazol-1-yl]pyridine?
2-chloro-4-[3-methyl-5-(3-methylsulfonylpyrrol-1-yl)pyrazol-1-yl]pyridine has a molecular weight of 336.80 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-methyl-5-(3-methylsulfonylpyrrol-1-yl)pyrazol-1-yl]pyridine is sourced from PubChem (CID 141278749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).