6-chloro-4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-indazole

C16H18ClN5O2S — CID 121326454

IUPAC6-chloro-4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-indazole
SMILESCS(=O)(=O)N1CCC(n2cc(-c3cc(Cl)cc4[nH]ncc34)cn2)CC1
InChIInChI=1S/C16H18ClN5O2S/c1-25(23,24)21-4-2-13(3-5-21)22-10-11(8-19-22)14-6-12(17)7-16-15(14)9-18-20-16/h6-10,13H,2-5H2,1H3,(H,18,20)
InChIKeyWZLIQIGGHANSOP-UHFFFAOYSA-N
MW379.87 g/mol
LogP2.68
Rot. Bonds3

About 6-chloro-4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-indazole

6-chloro-4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-indazole (PubChem CID 121326454) has the molecular formula C16H18ClN5O2S and a molecular weight of 379.87 g/mol. Its IUPAC name is 6-chloro-4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-indazole.

Molecular Properties

Compound Name6-chloro-4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-indazole
PubChem CID121326454
Molecular FormulaC16H18ClN5O2S
Molecular Weight379.87 g/mol
Exact Mass379.09
IUPAC Name6-chloro-4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-indazole
SMILESCS(=O)(=O)N1CCC(n2cc(-c3cc(Cl)cc4[nH]ncc34)cn2)CC1
InChIInChI=1S/C16H18ClN5O2S/c1-25(23,24)21-4-2-13(3-5-21)22-10-11(8-19-22)14-6-12(17)7-16-15(14)9-18-20-16/h6-10,13H,2-5H2,1H3,(H,18,20)
InChIKeyWZLIQIGGHANSOP-UHFFFAOYSA-N
XLogP2.68
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-indazole?
The IUPAC name of 6-chloro-4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-indazole (CID 121326454) is 6-chloro-4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-indazole.
What is the SMILES notation for 6-chloro-4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-indazole?
The canonical SMILES for 6-chloro-4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-indazole is CS(=O)(=O)N1CCC(n2cc(-c3cc(Cl)cc4[nH]ncc34)cn2)CC1.
What is the InChIKey of 6-chloro-4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-indazole?
The InChIKey is WZLIQIGGHANSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2S/c1-25(23,24)21-4-2-13(3-5-21)22-10-11(8-19-22)14-6-12(17)7-16-15(14)9-18-20-16/h6-10,13H,2-5H2,1H3,(H,18,20).
What are the key properties of 6-chloro-4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-indazole?
6-chloro-4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-indazole has a molecular weight of 379.87 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-indazole is sourced from PubChem (CID 121326454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).