(3aS,7aS)-2-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C17H19N3O4S — CID 120627148

IUPAC(3aS,7aS)-2-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCn1cc(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)c(-c2cccs2)n1
InChIInChI=1S/C17H19N3O4S/c1-19-8-12(14(18-19)13-3-2-6-25-13)15(21)20-7-11-9-24-5-4-17(11,10-20)16(22)23/h2-3,6,8,11H,4-5,7,9-10H2,1H3,(H,22,23)/t11-,17+/m0/s1
InChIKeyQMKPALJFVMDQBX-APPDUMDISA-N
MW361.42 g/mol
LogP1.71
Rot. Bonds3

About (3aS,7aS)-2-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120627148) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is (3aS,7aS)-2-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120627148
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name(3aS,7aS)-2-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCn1cc(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)c(-c2cccs2)n1
InChIInChI=1S/C17H19N3O4S/c1-19-8-12(14(18-19)13-3-2-6-25-13)15(21)20-7-11-9-24-5-4-17(11,10-20)16(22)23/h2-3,6,8,11H,4-5,7,9-10H2,1H3,(H,22,23)/t11-,17+/m0/s1
InChIKeyQMKPALJFVMDQBX-APPDUMDISA-N
XLogP1.71
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3aS,7aS)-2-[2-(thiophene-2-carbonyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628656
(3aS,7aS)-2-(pyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628092
1-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 120512861
(3aS,7aS)-2-(2-bromobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627937
(3aS,7aS)-2-(1,3,5-trimethylpyrazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628955
(3aS,7aS)-2-[2-(4-methylbenzoyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627944
(3aS,7aS)-2-(2-bromo-5-fluorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626871
(3aS,7aS)-2-(4-acetyl-1-methylpyrrole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627139
(3aS,7aS)-2-(3-chlorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627301
(3aS,7aS)-2-(1-propan-2-ylpyrazole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627271
(3aS,7aS)-2-(4-tert-butyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627455
(3aS,7aS)-2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628589

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120627148) is (3aS,7aS)-2-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is Cn1cc(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)c(-c2cccs2)n1.
What is the InChIKey of (3aS,7aS)-2-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is QMKPALJFVMDQBX-APPDUMDISA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-19-8-12(14(18-19)13-3-2-6-25-13)15(21)20-7-11-9-24-5-4-17(11,10-20)16(22)23/h2-3,6,8,11H,4-5,7,9-10H2,1H3,(H,22,23)/t11-,17+/m0/s1.
What are the key properties of (3aS,7aS)-2-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 361.42 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120627148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).