2-benzyl-5-methyl-3-pyridin-3-yl-3,4-dihydropyrazole-4-carboxylic acid

C17H17N3O2 — CID 82072861

IUPAC2-benzyl-5-methyl-3-pyridin-3-yl-3,4-dihydropyrazole-4-carboxylic acid
SMILESCC1=NN(Cc2ccccc2)C(c2cccnc2)C1C(=O)O
InChIInChI=1S/C17H17N3O2/c1-12-15(17(21)22)16(14-8-5-9-18-10-14)20(19-12)11-13-6-3-2-4-7-13/h2-10,15-16H,11H2,1H3,(H,21,22)
InChIKeyOVJBNCHADVYYIB-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.72
Rot. Bonds4

About 2-benzyl-5-methyl-3-pyridin-3-yl-3,4-dihydropyrazole-4-carboxylic acid

2-benzyl-5-methyl-3-pyridin-3-yl-3,4-dihydropyrazole-4-carboxylic acid (PubChem CID 82072861) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-benzyl-5-methyl-3-pyridin-3-yl-3,4-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-5-methyl-3-pyridin-3-yl-3,4-dihydropyrazole-4-carboxylic acid
PubChem CID82072861
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name2-benzyl-5-methyl-3-pyridin-3-yl-3,4-dihydropyrazole-4-carboxylic acid
SMILESCC1=NN(Cc2ccccc2)C(c2cccnc2)C1C(=O)O
InChIInChI=1S/C17H17N3O2/c1-12-15(17(21)22)16(14-8-5-9-18-10-14)20(19-12)11-13-6-3-2-4-7-13/h2-10,15-16H,11H2,1H3,(H,21,22)
InChIKeyOVJBNCHADVYYIB-UHFFFAOYSA-N
XLogP2.72
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-1-benzyl-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 3151830
2-butyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 71271707
3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 649635
(2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 699369
(2R,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 671219
(2R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid;(3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 160516256
N-[4-hydroxy-4-methyl-2-phenyl-1-(pyridin-3-ylmethyl)piperidin-3-yl]acetamide
CID 162790633
3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 134091293
(2S,3S)-5-oxo-1-propyl-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 167464072
3-phenyl-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one
CID 56907792
(1-benzyl-5-methylpyrazol-4-yl)-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 75440738
6-methyl-1-(pyridin-3-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 16793223

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-methyl-3-pyridin-3-yl-3,4-dihydropyrazole-4-carboxylic acid?
The IUPAC name of 2-benzyl-5-methyl-3-pyridin-3-yl-3,4-dihydropyrazole-4-carboxylic acid (CID 82072861) is 2-benzyl-5-methyl-3-pyridin-3-yl-3,4-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for 2-benzyl-5-methyl-3-pyridin-3-yl-3,4-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for 2-benzyl-5-methyl-3-pyridin-3-yl-3,4-dihydropyrazole-4-carboxylic acid is CC1=NN(Cc2ccccc2)C(c2cccnc2)C1C(=O)O.
What is the InChIKey of 2-benzyl-5-methyl-3-pyridin-3-yl-3,4-dihydropyrazole-4-carboxylic acid?
The InChIKey is OVJBNCHADVYYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-12-15(17(21)22)16(14-8-5-9-18-10-14)20(19-12)11-13-6-3-2-4-7-13/h2-10,15-16H,11H2,1H3,(H,21,22).
What are the key properties of 2-benzyl-5-methyl-3-pyridin-3-yl-3,4-dihydropyrazole-4-carboxylic acid?
2-benzyl-5-methyl-3-pyridin-3-yl-3,4-dihydropyrazole-4-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-methyl-3-pyridin-3-yl-3,4-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 82072861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).