3-[6-(oxan-4-ylmethyl)-5-oxo-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-3-yl]benzoic acid

C19H21N3O4 — CID 134810253

IUPAC3-[6-(oxan-4-ylmethyl)-5-oxo-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2n[nH]c3c2CC(=O)N(CC2CCOCC2)C3)c1
InChIInChI=1S/C19H21N3O4/c23-17-9-15-16(11-22(17)10-12-4-6-26-7-5-12)20-21-18(15)13-2-1-3-14(8-13)19(24)25/h1-3,8,12H,4-7,9-11H2,(H,20,21)(H,24,25)
InChIKeyIQFMIFWJAPOQHR-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.09
Rot. Bonds4

About 3-[6-(oxan-4-ylmethyl)-5-oxo-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-3-yl]benzoic acid

3-[6-(oxan-4-ylmethyl)-5-oxo-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-3-yl]benzoic acid (PubChem CID 134810253) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-[6-(oxan-4-ylmethyl)-5-oxo-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-(oxan-4-ylmethyl)-5-oxo-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-3-yl]benzoic acid
PubChem CID134810253
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name3-[6-(oxan-4-ylmethyl)-5-oxo-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2n[nH]c3c2CC(=O)N(CC2CCOCC2)C3)c1
InChIInChI=1S/C19H21N3O4/c23-17-9-15-16(11-22(17)10-12-4-6-26-7-5-12)20-21-18(15)13-2-1-3-14(8-13)19(24)25/h1-3,8,12H,4-7,9-11H2,(H,20,21)(H,24,25)
InChIKeyIQFMIFWJAPOQHR-UHFFFAOYSA-N
XLogP2.09
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2-fluorophenyl)methyl]-3-[3-(hydroxymethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one
CID 134806495
3-(5-oxo-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-3-yl)benzoic acid
CID 134807958
3-[4-(hydroxymethyl)phenyl]-6-(oxan-4-ylmethyl)-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one
CID 134810143
6-(oxan-4-ylmethyl)-3-phenyl-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one
CID 134810565
6-(((9H-fluoren-9-yl)methoxy)carbonyl)-1H,4H,5H,6H,7H-pyrazolo(3,4-c)pyridine-3-carboxylic acid
CID 137949940
4-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 72838671
6-benzyl-3-[3-(methoxymethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one
CID 134809255
6-(2-methoxyethyl)-3-[3-(methoxymethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one
CID 134810145
3-[3-(methoxymethyl)phenyl]-6-(oxan-4-ylmethyl)-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one
CID 134810256
3-[6-(oxan-4-ylmethyl)-5-oxo-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-3-yl]benzamide
CID 134810296
3-[3-(hydroxymethyl)phenyl]-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one
CID 134810341
6-(cyclopropylmethyl)-3-[3-(methoxymethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one
CID 134810560

Frequently Asked Questions

What is the IUPAC name of 3-[6-(oxan-4-ylmethyl)-5-oxo-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-3-yl]benzoic acid?
The IUPAC name of 3-[6-(oxan-4-ylmethyl)-5-oxo-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-3-yl]benzoic acid (CID 134810253) is 3-[6-(oxan-4-ylmethyl)-5-oxo-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 3-[6-(oxan-4-ylmethyl)-5-oxo-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-3-yl]benzoic acid?
The canonical SMILES for 3-[6-(oxan-4-ylmethyl)-5-oxo-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-3-yl]benzoic acid is O=C(O)c1cccc(-c2n[nH]c3c2CC(=O)N(CC2CCOCC2)C3)c1.
What is the InChIKey of 3-[6-(oxan-4-ylmethyl)-5-oxo-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-3-yl]benzoic acid?
The InChIKey is IQFMIFWJAPOQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c23-17-9-15-16(11-22(17)10-12-4-6-26-7-5-12)20-21-18(15)13-2-1-3-14(8-13)19(24)25/h1-3,8,12H,4-7,9-11H2,(H,20,21)(H,24,25).
What are the key properties of 3-[6-(oxan-4-ylmethyl)-5-oxo-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-3-yl]benzoic acid?
3-[6-(oxan-4-ylmethyl)-5-oxo-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-3-yl]benzoic acid has a molecular weight of 355.39 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(oxan-4-ylmethyl)-5-oxo-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 134810253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).