5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylic acid;5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylic acid;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylate

C30H36N8O8 — CID 158891682

IUPAC5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylic acid;5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylic acid;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCC2.COC(=O)c1cnn2c1CCC2.O=C(O)c1cc2n(n1)CCC2.O=C(O)c1cnn2c1CCC2
InChIInChI=1S/2C8H10N2O2.2C7H8N2O2/c1-12-8(11)6-5-9-10-4-2-3-7(6)10;1-12-8(11)7-5-6-3-2-4-10(6)9-7;10-7(11)5-4-8-9-3-1-2-6(5)9;10-7(11)6-4-5-2-1-3-9(5)8-6/h2*5H,2-4H2,1H3;2*4H,1-3H2,(H,10,11)
InChIKeyJEHVVDFXBQCDPM-UHFFFAOYSA-N
MW636.67 g/mol
LogP2.29
Rot. Bonds4

About 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylic acid;5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylic acid;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylate

5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylic acid;5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylic acid;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylate (PubChem CID 158891682) has the molecular formula C30H36N8O8 and a molecular weight of 636.67 g/mol. Its IUPAC name is 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylic acid;5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylic acid;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylate.

Molecular Properties

Compound Name5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylic acid;5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylic acid;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylate
PubChem CID158891682
Molecular FormulaC30H36N8O8
Molecular Weight636.67 g/mol
Exact Mass636.27
IUPAC Name5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylic acid;5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylic acid;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCC2.COC(=O)c1cnn2c1CCC2.O=C(O)c1cc2n(n1)CCC2.O=C(O)c1cnn2c1CCC2
InChIInChI=1S/2C8H10N2O2.2C7H8N2O2/c1-12-8(11)6-5-9-10-4-2-3-7(6)10;1-12-8(11)7-5-6-3-2-4-10(6)9-7;10-7(11)5-4-8-9-3-1-2-6(5)9;10-7(11)6-4-5-2-1-3-9(5)8-6/h2*5H,2-4H2,1H3;2*4H,1-3H2,(H,10,11)
InChIKeyJEHVVDFXBQCDPM-UHFFFAOYSA-N
XLogP2.29
TPSA198.48 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.67
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylic acid;5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylic acid;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylic acid;5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylic acid;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylate?
The IUPAC name of 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylic acid;5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylic acid;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylate (CID 158891682) is 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylic acid;5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylic acid;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylate.
What is the SMILES notation for 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylic acid;5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylic acid;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylate?
The canonical SMILES for 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylic acid;5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylic acid;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylate is COC(=O)c1cc2n(n1)CCC2.COC(=O)c1cnn2c1CCC2.O=C(O)c1cc2n(n1)CCC2.O=C(O)c1cnn2c1CCC2.
What is the InChIKey of 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylic acid;5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylic acid;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylate?
The InChIKey is JEHVVDFXBQCDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H10N2O2.2C7H8N2O2/c1-12-8(11)6-5-9-10-4-2-3-7(6)10;1-12-8(11)7-5-6-3-2-4-10(6)9-7;10-7(11)5-4-8-9-3-1-2-6(5)9;10-7(11)6-4-5-2-1-3-9(5)8-6/h2*5H,2-4H2,1H3;2*4H,1-3H2,(H,10,11).
What are the key properties of 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylic acid;5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylic acid;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylate?
5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylic acid;5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylic acid;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylate has a molecular weight of 636.67 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylic acid;5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylic acid;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate;methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylate is sourced from PubChem (CID 158891682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).