6-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one

C12H17ClN4O3S — CID 106315094

IUPAC6-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
SMILESCn1ncc(Cl)c1S(=O)(=O)N1CCC2NC(=O)CCC2C1
InChIInChI=1S/C12H17ClN4O3S/c1-16-12(9(13)6-14-16)21(19,20)17-5-4-10-8(7-17)2-3-11(18)15-10/h6,8,10H,2-5,7H2,1H3,(H,15,18)
InChIKeyBVZKPNYEGZOCOQ-UHFFFAOYSA-N
MW332.81 g/mol
LogP0.36
Rot. Bonds2

About 6-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one

6-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one (PubChem CID 106315094) has the molecular formula C12H17ClN4O3S and a molecular weight of 332.81 g/mol. Its IUPAC name is 6-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name6-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
PubChem CID106315094
Molecular FormulaC12H17ClN4O3S
Molecular Weight332.81 g/mol
Exact Mass332.07
IUPAC Name6-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
SMILESCn1ncc(Cl)c1S(=O)(=O)N1CCC2NC(=O)CCC2C1
InChIInChI=1S/C12H17ClN4O3S/c1-16-12(9(13)6-14-16)21(19,20)17-5-4-10-8(7-17)2-3-11(18)15-10/h6,8,10H,2-5,7H2,1H3,(H,15,18)
InChIKeyBVZKPNYEGZOCOQ-UHFFFAOYSA-N
XLogP0.36
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The IUPAC name of 6-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one (CID 106315094) is 6-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one.
What is the SMILES notation for 6-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The canonical SMILES for 6-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one is Cn1ncc(Cl)c1S(=O)(=O)N1CCC2NC(=O)CCC2C1.
What is the InChIKey of 6-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The InChIKey is BVZKPNYEGZOCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O3S/c1-16-12(9(13)6-14-16)21(19,20)17-5-4-10-8(7-17)2-3-11(18)15-10/h6,8,10H,2-5,7H2,1H3,(H,15,18).
What are the key properties of 6-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
6-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one has a molecular weight of 332.81 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one is sourced from PubChem (CID 106315094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).