1,4-dimethyl-5-(2-methyltriazol-4-yl)pyrazole-3-carboxylic acid

C9H11N5O2 — CID 167857667

IUPAC1,4-dimethyl-5-(2-methyltriazol-4-yl)pyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(C)c1-c1cnn(C)n1
InChIInChI=1S/C9H11N5O2/c1-5-7(9(15)16)12-13(2)8(5)6-4-10-14(3)11-6/h4H,1-3H3,(H,15,16)
InChIKeyYXXCTUGGYMNQJR-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.22
Rot. Bonds2

About 1,4-dimethyl-5-(2-methyltriazol-4-yl)pyrazole-3-carboxylic acid

1,4-dimethyl-5-(2-methyltriazol-4-yl)pyrazole-3-carboxylic acid (PubChem CID 167857667) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is 1,4-dimethyl-5-(2-methyltriazol-4-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1,4-dimethyl-5-(2-methyltriazol-4-yl)pyrazole-3-carboxylic acid
PubChem CID167857667
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Name1,4-dimethyl-5-(2-methyltriazol-4-yl)pyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(C)c1-c1cnn(C)n1
InChIInChI=1S/C9H11N5O2/c1-5-7(9(15)16)12-13(2)8(5)6-4-10-14(3)11-6/h4H,1-3H3,(H,15,16)
InChIKeyYXXCTUGGYMNQJR-UHFFFAOYSA-N
XLogP0.22
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-(2-methyltriazol-4-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 1,4-dimethyl-5-(2-methyltriazol-4-yl)pyrazole-3-carboxylic acid (CID 167857667) is 1,4-dimethyl-5-(2-methyltriazol-4-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1,4-dimethyl-5-(2-methyltriazol-4-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1,4-dimethyl-5-(2-methyltriazol-4-yl)pyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(C)c1-c1cnn(C)n1.
What is the InChIKey of 1,4-dimethyl-5-(2-methyltriazol-4-yl)pyrazole-3-carboxylic acid?
The InChIKey is YXXCTUGGYMNQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-5-7(9(15)16)12-13(2)8(5)6-4-10-14(3)11-6/h4H,1-3H3,(H,15,16).
What are the key properties of 1,4-dimethyl-5-(2-methyltriazol-4-yl)pyrazole-3-carboxylic acid?
1,4-dimethyl-5-(2-methyltriazol-4-yl)pyrazole-3-carboxylic acid has a molecular weight of 221.22 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-(2-methyltriazol-4-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 167857667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).