1-methyl-5-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid

C11H11N3O2 — CID 166202894

IUPAC1-methyl-5-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1Cc1cccnc1
InChIInChI=1S/C11H11N3O2/c1-14-10(9(7-13-14)11(15)16)5-8-3-2-4-12-6-8/h2-4,6-7H,5H2,1H3,(H,15,16)
InChIKeyXPUSLDQUSULQMP-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.10
Rot. Bonds3

About 1-methyl-5-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid

1-methyl-5-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid (PubChem CID 166202894) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 1-methyl-5-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid
PubChem CID166202894
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name1-methyl-5-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1Cc1cccnc1
InChIInChI=1S/C11H11N3O2/c1-14-10(9(7-13-14)11(15)16)5-8-3-2-4-12-6-8/h2-4,6-7H,5H2,1H3,(H,15,16)
InChIKeyXPUSLDQUSULQMP-UHFFFAOYSA-N
XLogP1.10
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 14747589
5-benzyl-N-(1-hydroxy-3-pyridin-3-ylpropan-2-yl)-1-methylpyrazole-4-carboxamide
CID 166237556
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
1-methyl-5-(pyridine-3-carbonylamino)pyrazole-4-carboxylic acid
CID 110482023
5-methyl-2-(pyridin-3-ylmethyl)benzoic acid
CID 104736791
1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid
CID 116630122
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
1,5-dibenzylpyrazole-4-carboxylic acid
CID 121436106
1-methyl-3-(pyridin-3-ylmethylcarbamoyl)pyrazole-4-carboxylic acid
CID 25248015
1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid
CID 116630850
(5-benzyl-1-methylpyrazol-4-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 145287003
5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630068

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid (CID 166202894) is 1-methyl-5-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1Cc1cccnc1.
What is the InChIKey of 1-methyl-5-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid?
The InChIKey is XPUSLDQUSULQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-14-10(9(7-13-14)11(15)16)5-8-3-2-4-12-6-8/h2-4,6-7H,5H2,1H3,(H,15,16).
What are the key properties of 1-methyl-5-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid?
1-methyl-5-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid has a molecular weight of 217.23 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 166202894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).