5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-3-(pyrazin-2-ylmethyl)-2H-indazole

C24H18ClN5O3S — CID 58540846

IUPAC5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-3-(pyrazin-2-ylmethyl)-2H-indazole
SMILESCS(=O)(=O)c1ccc(Oc2cc(-c3ncccc3Cl)cc3c(Cc4cnccn4)[nH]nc23)cc1
InChIInChI=1S/C24H18ClN5O3S/c1-34(31,32)18-6-4-17(5-7-18)33-22-12-15(23-20(25)3-2-8-28-23)11-19-21(29-30-24(19)22)13-16-14-26-9-10-27-16/h2-12,14H,13H2,1H3,(H,29,30)
InChIKeyYDALNSMEVPAPBJ-UHFFFAOYSA-N
MW491.96 g/mol
LogP4.85
Rot. Bonds6

About 5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-3-(pyrazin-2-ylmethyl)-2H-indazole

5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-3-(pyrazin-2-ylmethyl)-2H-indazole (PubChem CID 58540846) has the molecular formula C24H18ClN5O3S and a molecular weight of 491.96 g/mol. Its IUPAC name is 5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-3-(pyrazin-2-ylmethyl)-2H-indazole.

Molecular Properties

Compound Name5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-3-(pyrazin-2-ylmethyl)-2H-indazole
PubChem CID58540846
Molecular FormulaC24H18ClN5O3S
Molecular Weight491.96 g/mol
Exact Mass491.08
IUPAC Name5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-3-(pyrazin-2-ylmethyl)-2H-indazole
SMILESCS(=O)(=O)c1ccc(Oc2cc(-c3ncccc3Cl)cc3c(Cc4cnccn4)[nH]nc23)cc1
InChIInChI=1S/C24H18ClN5O3S/c1-34(31,32)18-6-4-17(5-7-18)33-22-12-15(23-20(25)3-2-8-28-23)11-19-21(29-30-24(19)22)13-16-14-26-9-10-27-16/h2-12,14H,13H2,1H3,(H,29,30)
InChIKeyYDALNSMEVPAPBJ-UHFFFAOYSA-N
XLogP4.85
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.96
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-3-(pyrazin-2-ylmethyl)-2H-indazole?
The IUPAC name of 5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-3-(pyrazin-2-ylmethyl)-2H-indazole (CID 58540846) is 5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-3-(pyrazin-2-ylmethyl)-2H-indazole.
What is the SMILES notation for 5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-3-(pyrazin-2-ylmethyl)-2H-indazole?
The canonical SMILES for 5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-3-(pyrazin-2-ylmethyl)-2H-indazole is CS(=O)(=O)c1ccc(Oc2cc(-c3ncccc3Cl)cc3c(Cc4cnccn4)[nH]nc23)cc1.
What is the InChIKey of 5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-3-(pyrazin-2-ylmethyl)-2H-indazole?
The InChIKey is YDALNSMEVPAPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O3S/c1-34(31,32)18-6-4-17(5-7-18)33-22-12-15(23-20(25)3-2-8-28-23)11-19-21(29-30-24(19)22)13-16-14-26-9-10-27-16/h2-12,14H,13H2,1H3,(H,29,30).
What are the key properties of 5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-3-(pyrazin-2-ylmethyl)-2H-indazole?
5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-3-(pyrazin-2-ylmethyl)-2H-indazole has a molecular weight of 491.96 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-3-(pyrazin-2-ylmethyl)-2H-indazole is sourced from PubChem (CID 58540846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).