5-cyclopropyl-1-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazole-3-carboxylic acid

C11H13N5O2 — CID 102806972

IUPAC5-cyclopropyl-1-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazole-3-carboxylic acid
SMILESCc1nn(C)cc1-n1nc(C(=O)O)nc1C1CC1
InChIInChI=1S/C11H13N5O2/c1-6-8(5-15(2)13-6)16-10(7-3-4-7)12-9(14-16)11(17)18/h5,7H,3-4H2,1-2H3,(H,17,18)
InChIKeyVOHKZJVCXBWMIR-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.88
Rot. Bonds3

About 5-cyclopropyl-1-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazole-3-carboxylic acid

5-cyclopropyl-1-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 102806972) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 5-cyclopropyl-1-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazole-3-carboxylic acid
PubChem CID102806972
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name5-cyclopropyl-1-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazole-3-carboxylic acid
SMILESCc1nn(C)cc1-n1nc(C(=O)O)nc1C1CC1
InChIInChI=1S/C11H13N5O2/c1-6-8(5-15(2)13-6)16-10(7-3-4-7)12-9(14-16)11(17)18/h5,7H,3-4H2,1-2H3,(H,17,18)
InChIKeyVOHKZJVCXBWMIR-UHFFFAOYSA-N
XLogP0.88
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazole-3-carboxylic acid (CID 102806972) is 5-cyclopropyl-1-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazole-3-carboxylic acid is Cc1nn(C)cc1-n1nc(C(=O)O)nc1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is VOHKZJVCXBWMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-6-8(5-15(2)13-6)16-10(7-3-4-7)12-9(14-16)11(17)18/h5,7H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 5-cyclopropyl-1-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazole-3-carboxylic acid?
5-cyclopropyl-1-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 247.26 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 102806972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).