(3aS,6aR)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C14H20N4O5S — CID 133120168

IUPAC(3aS,6aR)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCN1C[C@]2(C(=O)O)CN(S(=O)(=O)c3c(C)n[nH]c3C)C[C@@H]2C1=O
InChIInChI=1S/C14H20N4O5S/c1-4-17-6-14(13(20)21)7-18(5-10(14)12(17)19)24(22,23)11-8(2)15-16-9(11)3/h10H,4-7H2,1-3H3,(H,15,16)(H,20,21)/t10-,14+/m1/s1
InChIKeyKBVDTJYQYZTRNS-YGRLFVJLSA-N
MW356.40 g/mol
LogP-0.42
Rot. Bonds4

About (3aS,6aR)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133120168) has the molecular formula C14H20N4O5S and a molecular weight of 356.40 g/mol. Its IUPAC name is (3aS,6aR)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133120168
Molecular FormulaC14H20N4O5S
Molecular Weight356.40 g/mol
Exact Mass356.12
IUPAC Name(3aS,6aR)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCN1C[C@]2(C(=O)O)CN(S(=O)(=O)c3c(C)n[nH]c3C)C[C@@H]2C1=O
InChIInChI=1S/C14H20N4O5S/c1-4-17-6-14(13(20)21)7-18(5-10(14)12(17)19)24(22,23)11-8(2)15-16-9(11)3/h10H,4-7H2,1-3H3,(H,15,16)(H,20,21)/t10-,14+/m1/s1
InChIKeyKBVDTJYQYZTRNS-YGRLFVJLSA-N
XLogP-0.42
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133120168) is (3aS,6aR)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCN1C[C@]2(C(=O)O)CN(S(=O)(=O)c3c(C)n[nH]c3C)C[C@@H]2C1=O.
What is the InChIKey of (3aS,6aR)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is KBVDTJYQYZTRNS-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H20N4O5S/c1-4-17-6-14(13(20)21)7-18(5-10(14)12(17)19)24(22,23)11-8(2)15-16-9(11)3/h10H,4-7H2,1-3H3,(H,15,16)(H,20,21)/t10-,14+/m1/s1.
What are the key properties of (3aS,6aR)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 356.40 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133120168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).