(3aR,6aR)-5-(1-ethylpyrazol-4-yl)sulfonyl-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C14H22N4O5S — CID 72884487

IUPAC(3aR,6aR)-5-(1-ethylpyrazol-4-yl)sulfonyl-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCn1cc(S(=O)(=O)N2C[C@H]3CN(CCO)C[C@@]3(C(=O)O)C2)cn1
InChIInChI=1S/C14H22N4O5S/c1-2-17-8-12(5-15-17)24(22,23)18-7-11-6-16(3-4-19)9-14(11,10-18)13(20)21/h5,8,11,19H,2-4,6-7,9-10H2,1H3,(H,20,21)/t11-,14-/m1/s1
InChIKeyXVHMNFKHHQLQMG-BXUZGUMPSA-N
MW358.42 g/mol
LogP-1.10
Rot. Bonds6

About (3aR,6aR)-5-(1-ethylpyrazol-4-yl)sulfonyl-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-(1-ethylpyrazol-4-yl)sulfonyl-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72884487) has the molecular formula C14H22N4O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is (3aR,6aR)-5-(1-ethylpyrazol-4-yl)sulfonyl-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(1-ethylpyrazol-4-yl)sulfonyl-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72884487
Molecular FormulaC14H22N4O5S
Molecular Weight358.42 g/mol
Exact Mass358.13
IUPAC Name(3aR,6aR)-5-(1-ethylpyrazol-4-yl)sulfonyl-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCn1cc(S(=O)(=O)N2C[C@H]3CN(CCO)C[C@@]3(C(=O)O)C2)cn1
InChIInChI=1S/C14H22N4O5S/c1-2-17-8-12(5-15-17)24(22,23)18-7-11-6-16(3-4-19)9-14(11,10-18)13(20)21/h5,8,11,19H,2-4,6-7,9-10H2,1H3,(H,20,21)/t11-,14-/m1/s1
InChIKeyXVHMNFKHHQLQMG-BXUZGUMPSA-N
XLogP-1.10
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(1-ethylpyrazol-4-yl)sulfonyl-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(1-ethylpyrazol-4-yl)sulfonyl-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72884487) is (3aR,6aR)-5-(1-ethylpyrazol-4-yl)sulfonyl-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(1-ethylpyrazol-4-yl)sulfonyl-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(1-ethylpyrazol-4-yl)sulfonyl-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCn1cc(S(=O)(=O)N2C[C@H]3CN(CCO)C[C@@]3(C(=O)O)C2)cn1.
What is the InChIKey of (3aR,6aR)-5-(1-ethylpyrazol-4-yl)sulfonyl-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is XVHMNFKHHQLQMG-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H22N4O5S/c1-2-17-8-12(5-15-17)24(22,23)18-7-11-6-16(3-4-19)9-14(11,10-18)13(20)21/h5,8,11,19H,2-4,6-7,9-10H2,1H3,(H,20,21)/t11-,14-/m1/s1.
What are the key properties of (3aR,6aR)-5-(1-ethylpyrazol-4-yl)sulfonyl-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(1-ethylpyrazol-4-yl)sulfonyl-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 358.42 g/mol, XLogP of -1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(1-ethylpyrazol-4-yl)sulfonyl-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72884487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).