2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)benzoic acid

C14H16N2O2 — CID 65307163

IUPAC2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
SMILESCc1ccc(-c2c(C)nn(C)c2C)cc1C(=O)O
InChIInChI=1S/C14H16N2O2/c1-8-5-6-11(7-12(8)14(17)18)13-9(2)15-16(4)10(13)3/h5-7H,1-4H3,(H,17,18)
InChIKeyHUYSYRORPWSUPY-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.71
Rot. Bonds2

About 2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)benzoic acid

2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)benzoic acid (PubChem CID 65307163) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
PubChem CID65307163
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
SMILESCc1ccc(-c2c(C)nn(C)c2C)cc1C(=O)O
InChIInChI=1S/C14H16N2O2/c1-8-5-6-11(7-12(8)14(17)18)13-9(2)15-16(4)10(13)3/h5-7H,1-4H3,(H,17,18)
InChIKeyHUYSYRORPWSUPY-UHFFFAOYSA-N
XLogP2.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-chloro-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanone
CID 82779554
5-methyl-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
CID 81111614
5-[1-(3-carboxy-4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-chlorobenzoic acid
CID 50884407
2-chloro-5-[3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]benzoic acid
CID 50884427
2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
CID 107957677
4-(4-chlorophenyl)-1,3,5-trimethylpyrazole
CID 142305322
4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-fluorobenzoic acid
CID 63805510
5-(2,6-dimethoxyphenyl)-2-methylbenzoic acid
CID 116810848
5-(trifluoromethoxy)-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
CID 172651324
2,3,4-trimethylindazole-7-carboxylic acid
CID 117110311
2-methyl-5-(3-methylphenyl)benzoic acid
CID 65309585
3-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxylic acid
CID 63798219

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)benzoic acid?
The IUPAC name of 2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)benzoic acid (CID 65307163) is 2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)benzoic acid.
What is the SMILES notation for 2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)benzoic acid?
The canonical SMILES for 2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)benzoic acid is Cc1ccc(-c2c(C)nn(C)c2C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)benzoic acid?
The InChIKey is HUYSYRORPWSUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-8-5-6-11(7-12(8)14(17)18)13-9(2)15-16(4)10(13)3/h5-7H,1-4H3,(H,17,18).
What are the key properties of 2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)benzoic acid?
2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)benzoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)benzoic acid is sourced from PubChem (CID 65307163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).