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

C12H13N3O2 — CID 43565537

IUPAC3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccncc2)c(C)c1C(=O)O
InChIInChI=1S/C12H13N3O2/c1-8-11(12(16)17)9(2)15(14-8)7-10-3-5-13-6-4-10/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeySXTMSHKLEFWZHI-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.64
Rot. Bonds3

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

3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid (PubChem CID 43565537) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid
PubChem CID43565537
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccncc2)c(C)c1C(=O)O
InChIInChI=1S/C12H13N3O2/c1-8-11(12(16)17)9(2)15(14-8)7-10-3-5-13-6-4-10/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeySXTMSHKLEFWZHI-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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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid (CID 43565537) is 3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid is Cc1nn(Cc2ccncc2)c(C)c1C(=O)O.
What is the InChIKey of 3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid?
The InChIKey is SXTMSHKLEFWZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8-11(12(16)17)9(2)15(14-8)7-10-3-5-13-6-4-10/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of 3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid?
3,5-dimethyl-1-(pyridin-4-ylmethyl)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 3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 43565537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).