(3aS,6aS)-5-(3-methyl-1-propylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one

C14H20N4O2 — CID 146044186

IUPAC(3aS,6aS)-5-(3-methyl-1-propylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
SMILESCCCn1cc(C(=O)N2C[C@@H]3CC(=O)N[C@@H]3C2)c(C)n1
InChIInChI=1S/C14H20N4O2/c1-3-4-18-7-11(9(2)16-18)14(20)17-6-10-5-13(19)15-12(10)8-17/h7,10,12H,3-6,8H2,1-2H3,(H,15,19)/t10-,12+/m0/s1
InChIKeyNOUVFJNYBCJDAZ-CMPLNLGQSA-N
MW276.34 g/mol
LogP0.56
Rot. Bonds3

About (3aS,6aS)-5-(3-methyl-1-propylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one

(3aS,6aS)-5-(3-methyl-1-propylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one (PubChem CID 146044186) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is (3aS,6aS)-5-(3-methyl-1-propylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one.

Molecular Properties

Compound Name(3aS,6aS)-5-(3-methyl-1-propylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
PubChem CID146044186
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name(3aS,6aS)-5-(3-methyl-1-propylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
SMILESCCCn1cc(C(=O)N2C[C@@H]3CC(=O)N[C@@H]3C2)c(C)n1
InChIInChI=1S/C14H20N4O2/c1-3-4-18-7-11(9(2)16-18)14(20)17-6-10-5-13(19)15-12(10)8-17/h7,10,12H,3-6,8H2,1-2H3,(H,15,19)/t10-,12+/m0/s1
InChIKeyNOUVFJNYBCJDAZ-CMPLNLGQSA-N
XLogP0.56
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(3-methyl-1-propylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The IUPAC name of (3aS,6aS)-5-(3-methyl-1-propylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one (CID 146044186) is (3aS,6aS)-5-(3-methyl-1-propylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one.
What is the SMILES notation for (3aS,6aS)-5-(3-methyl-1-propylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The canonical SMILES for (3aS,6aS)-5-(3-methyl-1-propylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one is CCCn1cc(C(=O)N2C[C@@H]3CC(=O)N[C@@H]3C2)c(C)n1.
What is the InChIKey of (3aS,6aS)-5-(3-methyl-1-propylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The InChIKey is NOUVFJNYBCJDAZ-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-3-4-18-7-11(9(2)16-18)14(20)17-6-10-5-13(19)15-12(10)8-17/h7,10,12H,3-6,8H2,1-2H3,(H,15,19)/t10-,12+/m0/s1.
What are the key properties of (3aS,6aS)-5-(3-methyl-1-propylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
(3aS,6aS)-5-(3-methyl-1-propylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one has a molecular weight of 276.34 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(3-methyl-1-propylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one is sourced from PubChem (CID 146044186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).