5-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

C15H21N3O4 — CID 53486029

IUPAC5-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESC=CCn1nc2c(c1C(=O)O)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C15H21N3O4/c1-5-7-18-12(13(19)20)10-9-17(8-6-11(10)16-18)14(21)22-15(2,3)4/h5H,1,6-9H2,2-4H3,(H,19,20)
InChIKeyQBDYDNLUQCTXGO-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.06
Rot. Bonds3

About 5-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

5-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid (PubChem CID 53486029) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
PubChem CID53486029
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESC=CCn1nc2c(c1C(=O)O)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C15H21N3O4/c1-5-7-18-12(13(19)20)10-9-17(8-6-11(10)16-18)14(21)22-15(2,3)4/h5H,1,6-9H2,2-4H3,(H,19,20)
InChIKeyQBDYDNLUQCTXGO-UHFFFAOYSA-N
XLogP2.06
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid (CID 53486029) is 5-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid is C=CCn1nc2c(c1C(=O)O)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
The InChIKey is QBDYDNLUQCTXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-5-7-18-12(13(19)20)10-9-17(8-6-11(10)16-18)14(21)22-15(2,3)4/h5H,1,6-9H2,2-4H3,(H,19,20).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
5-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 53486029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).