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

C13H15ClN2O2 — CID 70610186

IUPAC4-benzyl-3,5-dimethylpyrazole-1-carboxylic acid;hydrochloride
SMILESCc1nn(C(=O)O)c(C)c1Cc1ccccc1.Cl
InChIInChI=1S/C13H14N2O2.ClH/c1-9-12(8-11-6-4-3-5-7-11)10(2)15(14-9)13(16)17;/h3-7H,8H2,1-2H3,(H,16,17);1H
InChIKeyJJEVJUYATSAHFY-UHFFFAOYSA-N
MW266.73 g/mol
LogP3.04
Rot. Bonds2

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

4-benzyl-3,5-dimethylpyrazole-1-carboxylic acid;hydrochloride (PubChem CID 70610186) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 4-benzyl-3,5-dimethylpyrazole-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-benzyl-3,5-dimethylpyrazole-1-carboxylic acid;hydrochloride
PubChem CID70610186
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name4-benzyl-3,5-dimethylpyrazole-1-carboxylic acid;hydrochloride
SMILESCc1nn(C(=O)O)c(C)c1Cc1ccccc1.Cl
InChIInChI=1S/C13H14N2O2.ClH/c1-9-12(8-11-6-4-3-5-7-11)10(2)15(14-9)13(16)17;/h3-7H,8H2,1-2H3,(H,16,17);1H
InChIKeyJJEVJUYATSAHFY-UHFFFAOYSA-N
XLogP3.04
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-3,5-dimethylpyrazole-1-carbodithioic acid
CID 132993214
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid
CID 84612805
N-(1-acetyl-4-benzyl-5-methylpyrazol-3-yl)acetamide
CID 110168746
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]phenol
CID 1478286
6-benzyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 4547315
2-phenoxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]acetamide
CID 959425
2-[2-(4-benzyl-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-phenylacetamide
CID 50746050
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
2-(4-benzyl-3,5-dimethylpyrazol-1-yl)-N-(2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 46263568
2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
2-(4-benzyl-3,5-dimethylpyrazol-1-yl)-N-[4-(dimethylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 46263558

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3,5-dimethylpyrazole-1-carboxylic acid;hydrochloride?
The IUPAC name of 4-benzyl-3,5-dimethylpyrazole-1-carboxylic acid;hydrochloride (CID 70610186) is 4-benzyl-3,5-dimethylpyrazole-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-benzyl-3,5-dimethylpyrazole-1-carboxylic acid;hydrochloride?
The canonical SMILES for 4-benzyl-3,5-dimethylpyrazole-1-carboxylic acid;hydrochloride is Cc1nn(C(=O)O)c(C)c1Cc1ccccc1.Cl.
What is the InChIKey of 4-benzyl-3,5-dimethylpyrazole-1-carboxylic acid;hydrochloride?
The InChIKey is JJEVJUYATSAHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2.ClH/c1-9-12(8-11-6-4-3-5-7-11)10(2)15(14-9)13(16)17;/h3-7H,8H2,1-2H3,(H,16,17);1H.
What are the key properties of 4-benzyl-3,5-dimethylpyrazole-1-carboxylic acid;hydrochloride?
4-benzyl-3,5-dimethylpyrazole-1-carboxylic acid;hydrochloride has a molecular weight of 266.73 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3,5-dimethylpyrazole-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 70610186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).