3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylic acid

C12H13N3O2 — CID 159632492

IUPAC3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylic acid
SMILESCc1ccc(Cn2cc(C(=O)O)c(C)n2)cn1
InChIInChI=1S/C12H13N3O2/c1-8-3-4-10(5-13-8)6-15-7-11(12(16)17)9(2)14-15/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyXHJVUONSOKAEHS-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.64
Rot. Bonds3

About 3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylic acid

3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylic acid (PubChem CID 159632492) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylic acid
PubChem CID159632492
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylic acid
SMILESCc1ccc(Cn2cc(C(=O)O)c(C)n2)cn1
InChIInChI=1S/C12H13N3O2/c1-8-3-4-10(5-13-8)6-15-7-11(12(16)17)9(2)14-15/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyXHJVUONSOKAEHS-UHFFFAOYSA-N
XLogP1.64
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid
CID 63274913
1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 114012415
1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 114930567
1-[(2-bromophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 63276661
1-[(6-methyl-3-pyridinyl)methyl]azetidine-3-carboxylic acid
CID 104823904
1-[2-(4-methoxyphenyl)ethyl]-3-methylpyrazole-4-carboxylic acid
CID 65446393
sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide
CID 157262145
1-[(6-methyl-3-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 104823895
3-[(6-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931647
3-methyl-1-octylpyrazole-4-carboxylic acid
CID 14277915
1-but-2-enyl-3-methylpyrazole-4-carboxylic acid
CID 77042473
2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337181

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylic acid (CID 159632492) is 3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylic acid is Cc1ccc(Cn2cc(C(=O)O)c(C)n2)cn1.
What is the InChIKey of 3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylic acid?
The InChIKey is XHJVUONSOKAEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8-3-4-10(5-13-8)6-15-7-11(12(16)17)9(2)14-15/h3-5,7H,6H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylic acid?
3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 159632492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).