2-(1,3-dimethylpyrazole-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C14H19N3O3 — CID 102891454

IUPAC2-(1,3-dimethylpyrazole-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCc1nn(C)cc1C(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C14H19N3O3/c1-8-11(7-16(2)15-8)13(18)17-6-9-4-3-5-10(9)12(17)14(19)20/h7,9-10,12H,3-6H2,1-2H3,(H,19,20)
InChIKeyLQTSHNHXAIAVDG-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.05
Rot. Bonds2

About 2-(1,3-dimethylpyrazole-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-(1,3-dimethylpyrazole-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102891454) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(1,3-dimethylpyrazole-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-dimethylpyrazole-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102891454
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-(1,3-dimethylpyrazole-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCc1nn(C)cc1C(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C14H19N3O3/c1-8-11(7-16(2)15-8)13(18)17-6-9-4-3-5-10(9)12(17)14(19)20/h7,9-10,12H,3-6H2,1-2H3,(H,19,20)
InChIKeyLQTSHNHXAIAVDG-UHFFFAOYSA-N
XLogP1.05
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-dimethylpyrazole-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

2-(3-hydroxy-2-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891440
2-(2-hydroxy-3-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890380
2-(4-methyl-1,3-thiazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891144
(3R,3aS,6aR)-2-[2-(1-methylpyrazol-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 166259203
(3R,3aR,6aR)-2-(2-methoxy-6-methylpyridine-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 129468204
(3S,3aS,6aR)-2-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 141323765
2-(4-ethylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890783
2-(3-methylpyridine-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891420
2-(2-hydroxy-5-iodobenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 107731468
(3S,3aS,6aR)-2-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 129469420
2-(1-propylpyrrole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891071
2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890418

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylpyrazole-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(1,3-dimethylpyrazole-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102891454) is 2-(1,3-dimethylpyrazole-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-dimethylpyrazole-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(1,3-dimethylpyrazole-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is Cc1nn(C)cc1C(=O)N1CC2CCCC2C1C(=O)O.
What is the InChIKey of 2-(1,3-dimethylpyrazole-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is LQTSHNHXAIAVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-8-11(7-16(2)15-8)13(18)17-6-9-4-3-5-10(9)12(17)14(19)20/h7,9-10,12H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 2-(1,3-dimethylpyrazole-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(1,3-dimethylpyrazole-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylpyrazole-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102891454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).