2-(5-acetyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoic acid

C16H17N3O3 — CID 82588802

IUPAC2-(5-acetyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoic acid
SMILESCC(=O)N1CCc2c(c(C)nn2-c2ccccc2C(=O)O)C1
InChIInChI=1S/C16H17N3O3/c1-10-13-9-18(11(2)20)8-7-15(13)19(17-10)14-6-4-3-5-12(14)16(21)22/h3-6H,7-9H2,1-2H3,(H,21,22)
InChIKeyNPPUPFDHEJVZAY-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.78
Rot. Bonds2

About 2-(5-acetyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoic acid

2-(5-acetyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoic acid (PubChem CID 82588802) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-(5-acetyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-(5-acetyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoic acid
PubChem CID82588802
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name2-(5-acetyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoic acid
SMILESCC(=O)N1CCc2c(c(C)nn2-c2ccccc2C(=O)O)C1
InChIInChI=1S/C16H17N3O3/c1-10-13-9-18(11(2)20)8-7-15(13)19(17-10)14-6-4-3-5-12(14)16(21)22/h3-6H,7-9H2,1-2H3,(H,21,22)
InChIKeyNPPUPFDHEJVZAY-UHFFFAOYSA-N
XLogP1.78
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoic acid?
The IUPAC name of 2-(5-acetyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoic acid (CID 82588802) is 2-(5-acetyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoic acid.
What is the SMILES notation for 2-(5-acetyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoic acid?
The canonical SMILES for 2-(5-acetyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoic acid is CC(=O)N1CCc2c(c(C)nn2-c2ccccc2C(=O)O)C1.
What is the InChIKey of 2-(5-acetyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoic acid?
The InChIKey is NPPUPFDHEJVZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-10-13-9-18(11(2)20)8-7-15(13)19(17-10)14-6-4-3-5-12(14)16(21)22/h3-6H,7-9H2,1-2H3,(H,21,22).
What are the key properties of 2-(5-acetyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoic acid?
2-(5-acetyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoic acid has a molecular weight of 299.33 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoic acid is sourced from PubChem (CID 82588802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).