2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid

C13H14N2O3 — CID 2798291

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid
SMILESCOc1ccc(-c2c(C)n[nH]c2C)c(C(=O)O)c1
InChIInChI=1S/C13H14N2O3/c1-7-12(8(2)15-14-7)10-5-4-9(18-3)6-11(10)13(16)17/h4-6H,1-3H3,(H,14,15)(H,16,17)
InChIKeyCBCMTURGULPQFR-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.40
Rot. Bonds3

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid

2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid (PubChem CID 2798291) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid
PubChem CID2798291
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid
SMILESCOc1ccc(-c2c(C)n[nH]c2C)c(C(=O)O)c1
InChIInChI=1S/C13H14N2O3/c1-7-12(8(2)15-14-7)10-5-4-9(18-3)6-11(10)13(16)17/h4-6H,1-3H3,(H,14,15)(H,16,17)
InChIKeyCBCMTURGULPQFR-UHFFFAOYSA-N
XLogP2.40
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid (CID 2798291) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid is COc1ccc(-c2c(C)n[nH]c2C)c(C(=O)O)c1.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid?
The InChIKey is CBCMTURGULPQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-7-12(8(2)15-14-7)10-5-4-9(18-3)6-11(10)13(16)17/h4-6H,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid has a molecular weight of 246.27 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid is sourced from PubChem (CID 2798291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).