3-(1-hydroxybut-3-enyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid

C15H21N3O3 — CID 155343453

IUPAC3-(1-hydroxybut-3-enyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESC=CCC(O)c1c2c(nn1CC=C)CC(C)N(C(=O)O)C2
InChIInChI=1S/C15H21N3O3/c1-4-6-13(19)14-11-9-17(15(20)21)10(3)8-12(11)16-18(14)7-5-2/h4-5,10,13,19H,1-2,6-9H2,3H3,(H,20,21)
InChIKeySNYHKCGMPWGWKC-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.10
Rot. Bonds5

About 3-(1-hydroxybut-3-enyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid

3-(1-hydroxybut-3-enyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 155343453) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-(1-hydroxybut-3-enyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-(1-hydroxybut-3-enyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
PubChem CID155343453
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-(1-hydroxybut-3-enyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESC=CCC(O)c1c2c(nn1CC=C)CC(C)N(C(=O)O)C2
InChIInChI=1S/C15H21N3O3/c1-4-6-13(19)14-11-9-17(15(20)21)10(3)8-12(11)16-18(14)7-5-2/h4-5,10,13,19H,1-2,6-9H2,3H3,(H,20,21)
InChIKeySNYHKCGMPWGWKC-UHFFFAOYSA-N
XLogP2.10
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.10
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-(1-hydroxybut-3-enyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The IUPAC name of 3-(1-hydroxybut-3-enyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 155343453) is 3-(1-hydroxybut-3-enyl)-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-(1-hydroxybut-3-enyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for 3-(1-hydroxybut-3-enyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is C=CCC(O)c1c2c(nn1CC=C)CC(C)N(C(=O)O)C2.
What is the InChIKey of 3-(1-hydroxybut-3-enyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The InChIKey is SNYHKCGMPWGWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-4-6-13(19)14-11-9-17(15(20)21)10(3)8-12(11)16-18(14)7-5-2/h4-5,10,13,19H,1-2,6-9H2,3H3,(H,20,21).
What are the key properties of 3-(1-hydroxybut-3-enyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
3-(1-hydroxybut-3-enyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxybut-3-enyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 155343453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).