6-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid

C18H16N4O2 — CID 11244118

IUPAC6-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2n[nH]c3c2CN(Cc2ccccc2)C3)nc1
InChIInChI=1S/C18H16N4O2/c23-18(24)13-6-7-15(19-8-13)17-14-10-22(11-16(14)20-21-17)9-12-4-2-1-3-5-12/h1-8H,9-11H2,(H,20,21)(H,23,24)
InChIKeyVMXFLNJWLKFFQY-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.69
Rot. Bonds4

About 6-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid

6-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid (PubChem CID 11244118) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 6-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid
PubChem CID11244118
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name6-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2n[nH]c3c2CN(Cc2ccccc2)C3)nc1
InChIInChI=1S/C18H16N4O2/c23-18(24)13-6-7-15(19-8-13)17-14-10-22(11-16(14)20-21-17)9-12-4-2-1-3-5-12/h1-8H,9-11H2,(H,20,21)(H,23,24)
InChIKeyVMXFLNJWLKFFQY-UHFFFAOYSA-N
XLogP2.69
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid with MolForge

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Related Compounds

1-phenyl-3-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid
CID 752171
1-benzyl-3-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid
CID 2497643
4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoic acid
CID 45487437
Ethyl 4-(3-methyl-6-oxo-4-pyridin-3-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl)benzoate
CID 663335
Ethyl 4-(3-methyl-6-oxo-4-pyridin-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl)benzoate
CID 3740589
US10329303, Example 43
CID 122424215
3-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid
CID 28948768
3-(pyridin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 28948772
6-(1H-pyrazol-4-yl)pyridine-3-carboxylic acid
CID 3483191
7-benzyl-3-(2-methylpyrazol-3-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid
CID 97463652
7-(Cyclopropylmethyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
CID 97463993
2-[4-[[3-(4-methyl-1H-pyrazol-5-yl)azetidin-1-yl]methyl]pyrazol-1-yl]benzoic acid
CID 110097306

Frequently Asked Questions

What is the IUPAC name of 6-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid (CID 11244118) is 6-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid is O=C(O)c1ccc(-c2n[nH]c3c2CN(Cc2ccccc2)C3)nc1.
What is the InChIKey of 6-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid?
The InChIKey is VMXFLNJWLKFFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c23-18(24)13-6-7-15(19-8-13)17-14-10-22(11-16(14)20-21-17)9-12-4-2-1-3-5-12/h1-8H,9-11H2,(H,20,21)(H,23,24).
What are the key properties of 6-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid?
6-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 11244118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).