(3aR,6aR)-2-cyclopropylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C13H18N4O3S — CID 97376774

IUPAC(3aR,6aR)-2-cyclopropylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCn1cc(N2C[C@@H]3CN(S(=O)(=O)C4CC4)C[C@@H]3C2=O)cn1
InChIInChI=1S/C13H18N4O3S/c1-15-7-10(4-14-15)17-6-9-5-16(8-12(9)13(17)18)21(19,20)11-2-3-11/h4,7,9,11-12H,2-3,5-6,8H2,1H3/t9-,12-/m0/s1
InChIKeyHVMAEPJXFDHGOY-CABZTGNLSA-N
MW310.38 g/mol
LogP-0.19
Rot. Bonds3

About (3aR,6aR)-2-cyclopropylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aR)-2-cyclopropylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 97376774) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is (3aR,6aR)-2-cyclopropylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-2-cyclopropylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID97376774
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name(3aR,6aR)-2-cyclopropylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCn1cc(N2C[C@@H]3CN(S(=O)(=O)C4CC4)C[C@@H]3C2=O)cn1
InChIInChI=1S/C13H18N4O3S/c1-15-7-10(4-14-15)17-6-9-5-16(8-12(9)13(17)18)21(19,20)11-2-3-11/h4,7,9,11-12H,2-3,5-6,8H2,1H3/t9-,12-/m0/s1
InChIKeyHVMAEPJXFDHGOY-CABZTGNLSA-N
XLogP-0.19
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-cyclopropylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aR)-2-cyclopropylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 97376774) is (3aR,6aR)-2-cyclopropylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aR)-2-cyclopropylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aR)-2-cyclopropylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is Cn1cc(N2C[C@@H]3CN(S(=O)(=O)C4CC4)C[C@@H]3C2=O)cn1.
What is the InChIKey of (3aR,6aR)-2-cyclopropylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is HVMAEPJXFDHGOY-CABZTGNLSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-15-7-10(4-14-15)17-6-9-5-16(8-12(9)13(17)18)21(19,20)11-2-3-11/h4,7,9,11-12H,2-3,5-6,8H2,1H3/t9-,12-/m0/s1.
What are the key properties of (3aR,6aR)-2-cyclopropylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aR)-2-cyclopropylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 310.38 g/mol, XLogP of -0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-cyclopropylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 97376774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).