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

C13H16ClN3O2 — CID 90484252

IUPAC4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid;hydrochloride
SMILESCc1nn(Cc2ccc(C(=O)O)cc2)c(C)c1N.Cl
InChIInChI=1S/C13H15N3O2.ClH/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(6-4-10)13(17)18;/h3-6H,7,14H2,1-2H3,(H,17,18);1H
InChIKeyBGXHSGBXSSKGEM-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.25
Rot. Bonds3

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

4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid;hydrochloride (PubChem CID 90484252) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid;hydrochloride
PubChem CID90484252
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid;hydrochloride
SMILESCc1nn(Cc2ccc(C(=O)O)cc2)c(C)c1N.Cl
InChIInChI=1S/C13H15N3O2.ClH/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(6-4-10)13(17)18;/h3-6H,7,14H2,1-2H3,(H,17,18);1H
InChIKeyBGXHSGBXSSKGEM-UHFFFAOYSA-N
XLogP2.25
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-amine;hydrochloride
CID 45052778
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-amine
CID 571135
1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-amine;hydrochloride
CID 90484280
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid
CID 84612805
1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-amine
CID 82294764
4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzohydrazide
CID 55214651
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565465
1-benzyl-3-methylpyrazole-4,5-diamine;dihydrochloride
CID 18769494
4-[(5-methyl-1,2,4-triazol-1-yl)methyl]benzoic acid
CID 82512646
3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid
CID 43565537
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide
CID 95753534

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid;hydrochloride (CID 90484252) is 4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid;hydrochloride is Cc1nn(Cc2ccc(C(=O)O)cc2)c(C)c1N.Cl.
What is the InChIKey of 4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid;hydrochloride?
The InChIKey is BGXHSGBXSSKGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2.ClH/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(6-4-10)13(17)18;/h3-6H,7,14H2,1-2H3,(H,17,18);1H.
What are the key properties of 4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid;hydrochloride?
4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid;hydrochloride has a molecular weight of 281.74 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 90484252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).