2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid

C17H15N3O3 — CID 135355200

IUPAC2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid
SMILESCc1cc(-c2cnn(-c3ccccc3C(=O)O)c2)cn(C)c1=O
InChIInChI=1S/C17H15N3O3/c1-11-7-12(9-19(2)16(11)21)13-8-18-20(10-13)15-6-4-3-5-14(15)17(22)23/h3-10H,1-2H3,(H,22,23)
InChIKeyRTKVBLLGRKVENP-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.24
Rot. Bonds3

About 2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid

2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid (PubChem CID 135355200) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid
PubChem CID135355200
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid
SMILESCc1cc(-c2cnn(-c3ccccc3C(=O)O)c2)cn(C)c1=O
InChIInChI=1S/C17H15N3O3/c1-11-7-12(9-19(2)16(11)21)13-8-18-20(10-13)15-6-4-3-5-14(15)17(22)23/h3-10H,1-2H3,(H,22,23)
InChIKeyRTKVBLLGRKVENP-UHFFFAOYSA-N
XLogP2.24
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-pyrrol-1-yl)benzoic acid
CID 728521
2-Pyrazolylbenzoic acid
CID 4738383
5-Methyl-1-phenylpyrazole-4-carboxylic acid
CID 145221
1-phenyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid
CID 976454
1,5-diphenyl-1H-pyrazole-4-carboxylic acid
CID 3801066
1-benzyl-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 2566102
Metazachlor BH479-12
CID 139291822
methyl 2-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}benzoate
CID 831891
1-Methyl-5-phenyl-1H-pyrazole-4-carboxylic acid
CID 2795474
5-Cyclopropyl-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 22267908
1-(4-methylphenyl)-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 2513400
1-phenyl-3-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid
CID 752171

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid (CID 135355200) is 2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid is Cc1cc(-c2cnn(-c3ccccc3C(=O)O)c2)cn(C)c1=O.
What is the InChIKey of 2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid?
The InChIKey is RTKVBLLGRKVENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-11-7-12(9-19(2)16(11)21)13-8-18-20(10-13)15-6-4-3-5-14(15)17(22)23/h3-10H,1-2H3,(H,22,23).
What are the key properties of 2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid?
2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid has a molecular weight of 309.33 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 135355200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).