1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid

C13H14N2O2 — CID 2826762

IUPAC1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)O
InChIInChI=1S/C13H14N2O2/c1-9-12(13(16)17)10(2)15(14-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyQBQWUFSHKRRJPB-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.25
Rot. Bonds3

About 1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid

1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid (PubChem CID 2826762) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
PubChem CID2826762
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)O
InChIInChI=1S/C13H14N2O2/c1-9-12(13(16)17)10(2)15(14-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyQBQWUFSHKRRJPB-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

3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid
CID 43565537
1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565465
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565410
(1-benzyl-3,5-dimethylpyrazol-4-yl)-(4-benzylpiperazin-1-yl)methanone
CID 9041474
1-[(2,3-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 107306870
1-benzyl-3,5-dimethyl-N'-(2-methylfuran-3-carbonyl)pyrazole-4-carbohydrazide
CID 7601278
1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565512
(1-benzyl-3,5-dimethylpyrazol-4-yl)-(4-methoxypiperidin-1-yl)methanone
CID 56810648
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid
CID 84612805
1-[(2-cyano-4-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 63881372
1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 61496120

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid (CID 2826762) is 1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid is Cc1nn(Cc2ccccc2)c(C)c1C(=O)O.
What is the InChIKey of 1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid?
The InChIKey is QBQWUFSHKRRJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-12(13(16)17)10(2)15(14-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid?
1-benzyl-3,5-dimethylpyrazole-4-carboxylic 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 1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 2826762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).