(4aR,7aS)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C11H15ClN4O3S — CID 100687451

IUPAC(4aR,7aS)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCn1ncc(Cl)c1S(=O)(=O)N1CCC[C@H]2C(=O)NC[C@H]21
InChIInChI=1S/C11H15ClN4O3S/c1-15-11(8(12)5-14-15)20(18,19)16-4-2-3-7-9(16)6-13-10(7)17/h5,7,9H,2-4,6H2,1H3,(H,13,17)/t7-,9-/m1/s1
InChIKeyKOCXGXOIBOCQAU-VXNVDRBHSA-N
MW318.79 g/mol
LogP-0.03
Rot. Bonds2

About (4aR,7aS)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

(4aR,7aS)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 100687451) has the molecular formula C11H15ClN4O3S and a molecular weight of 318.79 g/mol. Its IUPAC name is (4aR,7aS)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aR,7aS)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID100687451
Molecular FormulaC11H15ClN4O3S
Molecular Weight318.79 g/mol
Exact Mass318.06
IUPAC Name(4aR,7aS)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCn1ncc(Cl)c1S(=O)(=O)N1CCC[C@H]2C(=O)NC[C@H]21
InChIInChI=1S/C11H15ClN4O3S/c1-15-11(8(12)5-14-15)20(18,19)16-4-2-3-7-9(16)6-13-10(7)17/h5,7,9H,2-4,6H2,1H3,(H,13,17)/t7-,9-/m1/s1
InChIKeyKOCXGXOIBOCQAU-VXNVDRBHSA-N
XLogP-0.03
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (4aR,7aS)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 100687451) is (4aR,7aS)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aR,7aS)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aR,7aS)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is Cn1ncc(Cl)c1S(=O)(=O)N1CCC[C@H]2C(=O)NC[C@H]21.
What is the InChIKey of (4aR,7aS)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is KOCXGXOIBOCQAU-VXNVDRBHSA-N. The full InChI is InChI=1S/C11H15ClN4O3S/c1-15-11(8(12)5-14-15)20(18,19)16-4-2-3-7-9(16)6-13-10(7)17/h5,7,9H,2-4,6H2,1H3,(H,13,17)/t7-,9-/m1/s1.
What are the key properties of (4aR,7aS)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
(4aR,7aS)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 318.79 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 100687451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).