5-(2-methylbutanoyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

C21H27N3O3 — CID 56705373

IUPAC5-(2-methylbutanoyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESCCC(C)C(=O)N1CCc2c(c(C(=O)O)nn2CCCc2ccccc2)C1
InChIInChI=1S/C21H27N3O3/c1-3-15(2)20(25)23-13-11-18-17(14-23)19(21(26)27)22-24(18)12-7-10-16-8-5-4-6-9-16/h4-6,8-9,15H,3,7,10-14H2,1-2H3,(H,26,27)
InChIKeyMJVGWAMTMLYSKM-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.14
Rot. Bonds7

About 5-(2-methylbutanoyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

5-(2-methylbutanoyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid (PubChem CID 56705373) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 5-(2-methylbutanoyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylbutanoyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
PubChem CID56705373
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name5-(2-methylbutanoyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESCCC(C)C(=O)N1CCc2c(c(C(=O)O)nn2CCCc2ccccc2)C1
InChIInChI=1S/C21H27N3O3/c1-3-15(2)20(25)23-13-11-18-17(14-23)19(21(26)27)22-24(18)12-7-10-16-8-5-4-6-9-16/h4-6,8-9,15H,3,7,10-14H2,1-2H3,(H,26,27)
InChIKeyMJVGWAMTMLYSKM-UHFFFAOYSA-N
XLogP3.14
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylbutanoyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 5-(2-methylbutanoyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid (CID 56705373) is 5-(2-methylbutanoyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(2-methylbutanoyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 5-(2-methylbutanoyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid is CCC(C)C(=O)N1CCc2c(c(C(=O)O)nn2CCCc2ccccc2)C1.
What is the InChIKey of 5-(2-methylbutanoyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
The InChIKey is MJVGWAMTMLYSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-3-15(2)20(25)23-13-11-18-17(14-23)19(21(26)27)22-24(18)12-7-10-16-8-5-4-6-9-16/h4-6,8-9,15H,3,7,10-14H2,1-2H3,(H,26,27).
What are the key properties of 5-(2-methylbutanoyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
5-(2-methylbutanoyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid has a molecular weight of 369.47 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylbutanoyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 56705373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).