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

C13H16N4O3 — CID 102892219

IUPAC2-(6-carbamoylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESNC(=O)c1ccc(N2CC3CCCC3C2C(=O)O)nn1
InChIInChI=1S/C13H16N4O3/c14-12(18)9-4-5-10(16-15-9)17-6-7-2-1-3-8(7)11(17)13(19)20/h4-5,7-8,11H,1-3,6H2,(H2,14,18)(H,19,20)
InChIKeyQDSSPPPXLJMHLU-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.26
Rot. Bonds3

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

2-(6-carbamoylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102892219) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-(6-carbamoylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(6-carbamoylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102892219
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2-(6-carbamoylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESNC(=O)c1ccc(N2CC3CCCC3C2C(=O)O)nn1
InChIInChI=1S/C13H16N4O3/c14-12(18)9-4-5-10(16-15-9)17-6-7-2-1-3-8(7)11(17)13(19)20/h4-5,7-8,11H,1-3,6H2,(H2,14,18)(H,19,20)
InChIKeyQDSSPPPXLJMHLU-UHFFFAOYSA-N
XLogP0.26
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892389
2-(4-carbamoyl-6-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892397
2-(2-carbamoylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892432
2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 136865958
6-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyridazine-3-carboxamide
CID 95971169
6-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyridazine-3-carboxamide
CID 95971166
2-(4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892336
2-[2-(methylcarbamoyl)-4-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892004
2-(6-propoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892289
2-(5-methyl-4-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892322
2-(2,1-benzothiazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892292
6-[2-(aminomethyl)azepan-1-yl]pyridazine-3-carboxamide
CID 116640255

Frequently Asked Questions

What is the IUPAC name of 2-(6-carbamoylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(6-carbamoylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102892219) is 2-(6-carbamoylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(6-carbamoylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(6-carbamoylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is NC(=O)c1ccc(N2CC3CCCC3C2C(=O)O)nn1.
What is the InChIKey of 2-(6-carbamoylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is QDSSPPPXLJMHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c14-12(18)9-4-5-10(16-15-9)17-6-7-2-1-3-8(7)11(17)13(19)20/h4-5,7-8,11H,1-3,6H2,(H2,14,18)(H,19,20).
What are the key properties of 2-(6-carbamoylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(6-carbamoylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 276.30 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-carbamoylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102892219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).