(3aR,4R,6aS)-5-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;acetic acid

C20H28N4O4S — CID 171710008

IUPAC(3aR,4R,6aS)-5-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;acetic acid
SMILESCC(=O)O.CCn1cc(S(=O)(=O)N2C[C@@H]3CNC[C@@H]3[C@@H]2c2ccccc2)c(C)n1
InChIInChI=1S/C18H24N4O2S.C2H4O2/c1-3-21-12-17(13(2)20-21)25(23,24)22-11-15-9-19-10-16(15)18(22)14-7-5-4-6-8-14;1-2(3)4/h4-8,12,15-16,18-19H,3,9-11H2,1-2H3;1H3,(H,3,4)/t15-,16-,18-;/m0./s1
InChIKeyPUGCWSUWUKVGTQ-OVHUVXHOSA-N
MW420.54 g/mol
LogP1.88
Rot. Bonds4

About (3aR,4R,6aS)-5-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;acetic acid

(3aR,4R,6aS)-5-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;acetic acid (PubChem CID 171710008) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is (3aR,4R,6aS)-5-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;acetic acid.

Molecular Properties

Compound Name(3aR,4R,6aS)-5-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;acetic acid
PubChem CID171710008
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name(3aR,4R,6aS)-5-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;acetic acid
SMILESCC(=O)O.CCn1cc(S(=O)(=O)N2C[C@@H]3CNC[C@@H]3[C@@H]2c2ccccc2)c(C)n1
InChIInChI=1S/C18H24N4O2S.C2H4O2/c1-3-21-12-17(13(2)20-21)25(23,24)22-11-15-9-19-10-16(15)18(22)14-7-5-4-6-8-14;1-2(3)4/h4-8,12,15-16,18-19H,3,9-11H2,1-2H3;1H3,(H,3,4)/t15-,16-,18-;/m0./s1
InChIKeyPUGCWSUWUKVGTQ-OVHUVXHOSA-N
XLogP1.88
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,6aS)-5-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-5-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;acetic acid?
The IUPAC name of (3aR,4R,6aS)-5-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;acetic acid (CID 171710008) is (3aR,4R,6aS)-5-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;acetic acid.
What is the SMILES notation for (3aR,4R,6aS)-5-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;acetic acid?
The canonical SMILES for (3aR,4R,6aS)-5-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;acetic acid is CC(=O)O.CCn1cc(S(=O)(=O)N2C[C@@H]3CNC[C@@H]3[C@@H]2c2ccccc2)c(C)n1.
What is the InChIKey of (3aR,4R,6aS)-5-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;acetic acid?
The InChIKey is PUGCWSUWUKVGTQ-OVHUVXHOSA-N. The full InChI is InChI=1S/C18H24N4O2S.C2H4O2/c1-3-21-12-17(13(2)20-21)25(23,24)22-11-15-9-19-10-16(15)18(22)14-7-5-4-6-8-14;1-2(3)4/h4-8,12,15-16,18-19H,3,9-11H2,1-2H3;1H3,(H,3,4)/t15-,16-,18-;/m0./s1.
What are the key properties of (3aR,4R,6aS)-5-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;acetic acid?
(3aR,4R,6aS)-5-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;acetic acid has a molecular weight of 420.54 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-5-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;acetic acid is sourced from PubChem (CID 171710008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).