1,3-dimethyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrazole-4-carboxylic acid

C11H16N6O2 — CID 63756912

IUPAC1,3-dimethyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(NCCc2nncn2C)c1C(=O)O
InChIInChI=1S/C11H16N6O2/c1-7-9(11(18)19)10(17(3)15-7)12-5-4-8-14-13-6-16(8)2/h6,12H,4-5H2,1-3H3,(H,18,19)
InChIKeySTWRXAPUANCCQN-UHFFFAOYSA-N
MW264.29 g/mol
LogP0.21
Rot. Bonds5

About 1,3-dimethyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrazole-4-carboxylic acid

1,3-dimethyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrazole-4-carboxylic acid (PubChem CID 63756912) has the molecular formula C11H16N6O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrazole-4-carboxylic acid
PubChem CID63756912
Molecular FormulaC11H16N6O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC Name1,3-dimethyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(NCCc2nncn2C)c1C(=O)O
InChIInChI=1S/C11H16N6O2/c1-7-9(11(18)19)10(17(3)15-7)12-5-4-8-14-13-6-16(8)2/h6,12H,4-5H2,1-3H3,(H,18,19)
InChIKeySTWRXAPUANCCQN-UHFFFAOYSA-N
XLogP0.21
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carboxylic acid
CID 79401907
5-[2-(furan-2-yl)ethylamino]-1,3-dimethylpyrazole-4-carboxylic acid
CID 55242302
1,3-dimethyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyrazole-4-carboxylic acid
CID 106042814
2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 81282456
6-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-3-carboxylic acid
CID 63330922
3-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitro-1-propylpyrazol-5-amine
CID 66027804
5-[2-(ethylsulfamoyl)ethylamino]-1,3-dimethylpyrazole-4-carboxylic acid
CID 106342817
1,3-dimethyl-5-(prop-2-ynylamino)pyrazole-4-carboxylic acid
CID 63758259
4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-2-carboxylic acid
CID 55219505
2-methyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyridine-3-carboxylic acid
CID 63331339
1-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 116655956
2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63330181

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrazole-4-carboxylic acid?
The IUPAC name of 1,3-dimethyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrazole-4-carboxylic acid (CID 63756912) is 1,3-dimethyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrazole-4-carboxylic acid is Cc1nn(C)c(NCCc2nncn2C)c1C(=O)O.
What is the InChIKey of 1,3-dimethyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrazole-4-carboxylic acid?
The InChIKey is STWRXAPUANCCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O2/c1-7-9(11(18)19)10(17(3)15-7)12-5-4-8-14-13-6-16(8)2/h6,12H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 1,3-dimethyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrazole-4-carboxylic acid?
1,3-dimethyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrazole-4-carboxylic acid has a molecular weight of 264.29 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 63756912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).