1-[2-[3-(dimethylcarbamoyl)pyrazol-1-yl]ethyl]triazole-4-carboxylic acid

C11H14N6O3 — CID 64777982

IUPAC1-[2-[3-(dimethylcarbamoyl)pyrazol-1-yl]ethyl]triazole-4-carboxylic acid
SMILESCN(C)C(=O)c1ccn(CCn2cc(C(=O)O)nn2)n1
InChIInChI=1S/C11H14N6O3/c1-15(2)10(18)8-3-4-16(13-8)5-6-17-7-9(11(19)20)12-14-17/h3-4,7H,5-6H2,1-2H3,(H,19,20)
InChIKeyVCOIGCIRNKRWCN-UHFFFAOYSA-N
MW278.27 g/mol
LogP-0.43
Rot. Bonds5

About 1-[2-[3-(dimethylcarbamoyl)pyrazol-1-yl]ethyl]triazole-4-carboxylic acid

1-[2-[3-(dimethylcarbamoyl)pyrazol-1-yl]ethyl]triazole-4-carboxylic acid (PubChem CID 64777982) has the molecular formula C11H14N6O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-[2-[3-(dimethylcarbamoyl)pyrazol-1-yl]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(dimethylcarbamoyl)pyrazol-1-yl]ethyl]triazole-4-carboxylic acid
PubChem CID64777982
Molecular FormulaC11H14N6O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name1-[2-[3-(dimethylcarbamoyl)pyrazol-1-yl]ethyl]triazole-4-carboxylic acid
SMILESCN(C)C(=O)c1ccn(CCn2cc(C(=O)O)nn2)n1
InChIInChI=1S/C11H14N6O3/c1-15(2)10(18)8-3-4-16(13-8)5-6-17-7-9(11(19)20)12-14-17/h3-4,7H,5-6H2,1-2H3,(H,19,20)
InChIKeyVCOIGCIRNKRWCN-UHFFFAOYSA-N
XLogP-0.43
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(3-carbamoylpyrazol-1-yl)ethyl]triazole-4-carboxylic acid
CID 64779731
5-[3-(dimethylcarbamoyl)pyrazol-1-yl]pentanoic acid
CID 64777811
4-[3-(dimethylcarbamoyl)pyrazol-1-yl]butanoic acid
CID 64780921
1-[2-(4-hydroxy-N-methylanilino)ethyl]triazole-4-carboxylic acid
CID 62254735
3-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid
CID 64781113
methyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]butanoate
CID 64781303
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
3-[3-(dimethylcarbamoyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanoic acid
CID 64781114
1-[2-[cyclopentyl(methyl)amino]ethyl]triazole-4-carboxylic acid
CID 43267317
1-[2-(1-methylimidazol-2-yl)ethyl]triazole-4-carboxylic acid
CID 114531252
1-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid
CID 103249170
1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
CID 43564382

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(dimethylcarbamoyl)pyrazol-1-yl]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[3-(dimethylcarbamoyl)pyrazol-1-yl]ethyl]triazole-4-carboxylic acid (CID 64777982) is 1-[2-[3-(dimethylcarbamoyl)pyrazol-1-yl]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(dimethylcarbamoyl)pyrazol-1-yl]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[3-(dimethylcarbamoyl)pyrazol-1-yl]ethyl]triazole-4-carboxylic acid is CN(C)C(=O)c1ccn(CCn2cc(C(=O)O)nn2)n1.
What is the InChIKey of 1-[2-[3-(dimethylcarbamoyl)pyrazol-1-yl]ethyl]triazole-4-carboxylic acid?
The InChIKey is VCOIGCIRNKRWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O3/c1-15(2)10(18)8-3-4-16(13-8)5-6-17-7-9(11(19)20)12-14-17/h3-4,7H,5-6H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-[3-(dimethylcarbamoyl)pyrazol-1-yl]ethyl]triazole-4-carboxylic acid?
1-[2-[3-(dimethylcarbamoyl)pyrazol-1-yl]ethyl]triazole-4-carboxylic acid has a molecular weight of 278.27 g/mol, XLogP of -0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(dimethylcarbamoyl)pyrazol-1-yl]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 64777982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).