[2-chloro-5-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)phenyl]methanamine

C14H17ClN4O2S — CID 68909457

IUPAC[2-chloro-5-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)phenyl]methanamine
SMILESCS(=O)(=O)N1CCc2[nH]nc(-c3ccc(Cl)c(CN)c3)c2C1
InChIInChI=1S/C14H17ClN4O2S/c1-22(20,21)19-5-4-13-11(8-19)14(18-17-13)9-2-3-12(15)10(6-9)7-16/h2-3,6H,4-5,7-8,16H2,1H3,(H,17,18)
InChIKeyMTVCKRBGHNADRR-UHFFFAOYSA-N
MW340.84 g/mol
LogP1.51
Rot. Bonds3

About [2-chloro-5-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)phenyl]methanamine

[2-chloro-5-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)phenyl]methanamine (PubChem CID 68909457) has the molecular formula C14H17ClN4O2S and a molecular weight of 340.84 g/mol. Its IUPAC name is [2-chloro-5-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)phenyl]methanamine.

Molecular Properties

Compound Name[2-chloro-5-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)phenyl]methanamine
PubChem CID68909457
Molecular FormulaC14H17ClN4O2S
Molecular Weight340.84 g/mol
Exact Mass340.08
IUPAC Name[2-chloro-5-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)phenyl]methanamine
SMILESCS(=O)(=O)N1CCc2[nH]nc(-c3ccc(Cl)c(CN)c3)c2C1
InChIInChI=1S/C14H17ClN4O2S/c1-22(20,21)19-5-4-13-11(8-19)14(18-17-13)9-2-3-12(15)10(6-9)7-16/h2-3,6H,4-5,7-8,16H2,1H3,(H,17,18)
InChIKeyMTVCKRBGHNADRR-UHFFFAOYSA-N
XLogP1.51
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)phenyl]methanamine?
The IUPAC name of [2-chloro-5-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)phenyl]methanamine (CID 68909457) is [2-chloro-5-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)phenyl]methanamine.
What is the SMILES notation for [2-chloro-5-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)phenyl]methanamine?
The canonical SMILES for [2-chloro-5-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)phenyl]methanamine is CS(=O)(=O)N1CCc2[nH]nc(-c3ccc(Cl)c(CN)c3)c2C1.
What is the InChIKey of [2-chloro-5-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)phenyl]methanamine?
The InChIKey is MTVCKRBGHNADRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2S/c1-22(20,21)19-5-4-13-11(8-19)14(18-17-13)9-2-3-12(15)10(6-9)7-16/h2-3,6H,4-5,7-8,16H2,1H3,(H,17,18).
What are the key properties of [2-chloro-5-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)phenyl]methanamine?
[2-chloro-5-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)phenyl]methanamine has a molecular weight of 340.84 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)phenyl]methanamine is sourced from PubChem (CID 68909457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).