4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid

C13H14N2O2 — CID 615212

IUPAC4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
SMILESCc1cc(C)n(Cc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C13H14N2O2/c1-9-7-10(2)15(14-9)8-11-3-5-12(6-4-11)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyORMOJZFLVSEQOR-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.25
Rot. Bonds3

About 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid

4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid (PubChem CID 615212) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
PubChem CID615212
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
SMILESCc1cc(C)n(Cc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C13H14N2O2/c1-9-7-10(2)15(14-9)8-11-3-5-12(6-4-11)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyORMOJZFLVSEQOR-UHFFFAOYSA-N
XLogP2.25
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 612274
4-(2,5-Dimethyl-Pyrrol-1-Ylmethyl)-Benzoic Acid
CID 659752
1,5-diphenyl-1H-pyrazole-3-carboxylic acid
CID 869152
2-Pyrazolylbenzoic acid
CID 4738383
4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 693206
1-Benzyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 2826762
Benzoic acid, 4-(5-(1,5-bis(1-methylethyl)-1H-pyrazol-3-yl)-1H-pyrrol-2-yl)-
CID 135525244
1-Methyl-5-phenyl-1H-pyrazole-4-carboxylic acid
CID 2795474
3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 6498679
4-[(4-chloro-1H-pyrazol-1-yl)methyl]benzoic acid
CID 585564
4-(1H-pyrazol-1-yl)benzoic acid
CID 736527
3-(1H-pyrazol-1-ylmethyl)benzoic acid
CID 1263648

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid (CID 615212) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid is Cc1cc(C)n(Cc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid?
The InChIKey is ORMOJZFLVSEQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-7-10(2)15(14-9)8-11-3-5-12(6-4-11)13(16)17/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid?
4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid has a molecular weight of 230.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 615212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).