2-(1,5-dimethylpyrazol-4-yl)-5-methoxybenzoic acid

C13H14N2O3 — CID 66098475

IUPAC2-(1,5-dimethylpyrazol-4-yl)-5-methoxybenzoic acid
SMILESCOc1ccc(-c2cnn(C)c2C)c(C(=O)O)c1
InChIInChI=1S/C13H14N2O3/c1-8-12(7-14-15(8)2)10-5-4-9(18-3)6-11(10)13(16)17/h4-7H,1-3H3,(H,16,17)
InChIKeyHTEVCHRDUQXCBD-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.10
Rot. Bonds3

About 2-(1,5-dimethylpyrazol-4-yl)-5-methoxybenzoic acid

2-(1,5-dimethylpyrazol-4-yl)-5-methoxybenzoic acid (PubChem CID 66098475) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-(1,5-dimethylpyrazol-4-yl)-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-(1,5-dimethylpyrazol-4-yl)-5-methoxybenzoic acid
PubChem CID66098475
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-(1,5-dimethylpyrazol-4-yl)-5-methoxybenzoic acid
SMILESCOc1ccc(-c2cnn(C)c2C)c(C(=O)O)c1
InChIInChI=1S/C13H14N2O3/c1-8-12(7-14-15(8)2)10-5-4-9(18-3)6-11(10)13(16)17/h4-7H,1-3H3,(H,16,17)
InChIKeyHTEVCHRDUQXCBD-UHFFFAOYSA-N
XLogP2.10
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-5-methoxybenzoic acid
CID 115410984
5-(2,4-dimethoxyphenyl)-1-methylpyrazole-4-carboxylic acid
CID 82302598
2-(2,3-difluoro-4-methylphenyl)-5-methoxybenzoic acid
CID 107514003
5-methoxy-2-(4-methoxyphenyl)benzoic acid
CID 2060525
5-methoxy-2-(4-methylnaphthalen-1-yl)benzoic acid
CID 53405469
2-(4-fluoro-2-methylphenyl)-5-methoxybenzoic acid
CID 54912716
2-chloro-3-(1,5-dimethylpyrazol-4-yl)benzoic acid
CID 163208344
5-methoxy-2-(2-propylpyrazol-3-yl)benzoic acid
CID 63975860
5-methoxy-2-(1,3-thiazol-2-yl)benzoic acid
CID 171617965
2-(furan-3-yl)-5-methoxybenzoic acid
CID 63948118
2-(4-fluorophenyl)-5-methoxybenzoic acid
CID 15461737
2-(2-chloro-4,5-difluorophenyl)-5-methoxybenzoic acid
CID 107476776

Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dimethylpyrazol-4-yl)-5-methoxybenzoic acid?
The IUPAC name of 2-(1,5-dimethylpyrazol-4-yl)-5-methoxybenzoic acid (CID 66098475) is 2-(1,5-dimethylpyrazol-4-yl)-5-methoxybenzoic acid.
What is the SMILES notation for 2-(1,5-dimethylpyrazol-4-yl)-5-methoxybenzoic acid?
The canonical SMILES for 2-(1,5-dimethylpyrazol-4-yl)-5-methoxybenzoic acid is COc1ccc(-c2cnn(C)c2C)c(C(=O)O)c1.
What is the InChIKey of 2-(1,5-dimethylpyrazol-4-yl)-5-methoxybenzoic acid?
The InChIKey is HTEVCHRDUQXCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8-12(7-14-15(8)2)10-5-4-9(18-3)6-11(10)13(16)17/h4-7H,1-3H3,(H,16,17).
What are the key properties of 2-(1,5-dimethylpyrazol-4-yl)-5-methoxybenzoic acid?
2-(1,5-dimethylpyrazol-4-yl)-5-methoxybenzoic acid has a molecular weight of 246.27 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dimethylpyrazol-4-yl)-5-methoxybenzoic acid is sourced from PubChem (CID 66098475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).