5-amino-1-benzyl-4-methylpyrazole-3-carboxylic acid

C12H13N3O2 — CID 82589961

IUPAC5-amino-1-benzyl-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(Cc2ccccc2)c1N
InChIInChI=1S/C12H13N3O2/c1-8-10(12(16)17)14-15(11(8)13)7-9-5-3-2-4-6-9/h2-6H,7,13H2,1H3,(H,16,17)
InChIKeyWCOHBSYDEZKUGC-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.52
Rot. Bonds3

About 5-amino-1-benzyl-4-methylpyrazole-3-carboxylic acid

5-amino-1-benzyl-4-methylpyrazole-3-carboxylic acid (PubChem CID 82589961) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 5-amino-1-benzyl-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-benzyl-4-methylpyrazole-3-carboxylic acid
PubChem CID82589961
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name5-amino-1-benzyl-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(Cc2ccccc2)c1N
InChIInChI=1S/C12H13N3O2/c1-8-10(12(16)17)14-15(11(8)13)7-9-5-3-2-4-6-9/h2-6H,7,13H2,1H3,(H,16,17)
InChIKeyWCOHBSYDEZKUGC-UHFFFAOYSA-N
XLogP1.52
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-methylpyrazole-4,5-diamine;dihydrochloride
CID 18769494
5-amino-2-benzyltriazole-4-carboxylic acid
CID 84724246
1-(5-amino-1-benzyltriazol-4-yl)ethanone
CID 130018260
1-benzyl-3-(2-fluorophenyl)-4-methylpyrazol-5-amine
CID 53416535
1-benzyl-4-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazole-3-carboxylic acid
CID 177335548
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 59836272
diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate
CID 135309002
5-amino-1-[(4-bromophenyl)methyl]-4-cyanopyrazole-3-carboxylic acid
CID 82589897
1-benzylindazole-3-carboxylate
CID 22239042
1-benzyl-6,7-dimethyl-4H-indeno[2,1-d]pyrazole-3-carboxylic acid
CID 105422462
1-benzyl-3-(2,5-difluorophenyl)-4-methylpyrazol-5-amine
CID 53416526

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-benzyl-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-amino-1-benzyl-4-methylpyrazole-3-carboxylic acid (CID 82589961) is 5-amino-1-benzyl-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-benzyl-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-amino-1-benzyl-4-methylpyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(Cc2ccccc2)c1N.
What is the InChIKey of 5-amino-1-benzyl-4-methylpyrazole-3-carboxylic acid?
The InChIKey is WCOHBSYDEZKUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8-10(12(16)17)14-15(11(8)13)7-9-5-3-2-4-6-9/h2-6H,7,13H2,1H3,(H,16,17).
What are the key properties of 5-amino-1-benzyl-4-methylpyrazole-3-carboxylic acid?
5-amino-1-benzyl-4-methylpyrazole-3-carboxylic acid has a molecular weight of 231.26 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-benzyl-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 82589961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).