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

C12H17N3O3 — CID 155343412

IUPAC3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESC=CCn1nc2c(c1CO)CN(C(=O)O)C(C)C2
InChIInChI=1S/C12H17N3O3/c1-3-4-15-11(7-16)9-6-14(12(17)18)8(2)5-10(9)13-15/h3,8,16H,1,4-7H2,2H3,(H,17,18)
InChIKeyBVXLTEYTNKKZAS-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.99
Rot. Bonds3

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

3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 155343412) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
PubChem CID155343412
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESC=CCn1nc2c(c1CO)CN(C(=O)O)C(C)C2
InChIInChI=1S/C12H17N3O3/c1-3-4-15-11(7-16)9-6-14(12(17)18)8(2)5-10(9)13-15/h3,8,16H,1,4-7H2,2H3,(H,17,18)
InChIKeyBVXLTEYTNKKZAS-UHFFFAOYSA-N
XLogP0.99
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The IUPAC name of 3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 155343412) is 3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for 3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is C=CCn1nc2c(c1CO)CN(C(=O)O)C(C)C2.
What is the InChIKey of 3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The InChIKey is BVXLTEYTNKKZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-4-15-11(7-16)9-6-14(12(17)18)8(2)5-10(9)13-15/h3,8,16H,1,4-7H2,2H3,(H,17,18).
What are the key properties of 3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 155343412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).