1-(2-pyrazol-1-ylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid

C13H12N6O2 — CID 102645084

IUPAC1-(2-pyrazol-1-ylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCn2cccn2)c1-c1ccncc1
InChIInChI=1S/C13H12N6O2/c20-13(21)11-12(10-2-5-14-6-3-10)19(17-16-11)9-8-18-7-1-4-15-18/h1-7H,8-9H2,(H,20,21)
InChIKeyJGTCRWDOYOPZCZ-UHFFFAOYSA-N
MW284.28 g/mol
LogP0.94
Rot. Bonds5

About 1-(2-pyrazol-1-ylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid

1-(2-pyrazol-1-ylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid (PubChem CID 102645084) has the molecular formula C13H12N6O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is 1-(2-pyrazol-1-ylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-pyrazol-1-ylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
PubChem CID102645084
Molecular FormulaC13H12N6O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Name1-(2-pyrazol-1-ylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCn2cccn2)c1-c1ccncc1
InChIInChI=1S/C13H12N6O2/c20-13(21)11-12(10-2-5-14-6-3-10)19(17-16-11)9-8-18-7-1-4-15-18/h1-7H,8-9H2,(H,20,21)
InChIKeyJGTCRWDOYOPZCZ-UHFFFAOYSA-N
XLogP0.94
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-aminoethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645162
1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645056
1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645132
1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645064
5-tert-butyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid
CID 62059141
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645158
1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 82210601
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 56769041
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204834
1-(oxan-4-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645086
1-(1,2,4-oxadiazol-5-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645152

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrazol-1-ylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(2-pyrazol-1-ylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid (CID 102645084) is 1-(2-pyrazol-1-ylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-pyrazol-1-ylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-pyrazol-1-ylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid is O=C(O)c1nnn(CCn2cccn2)c1-c1ccncc1.
What is the InChIKey of 1-(2-pyrazol-1-ylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The InChIKey is JGTCRWDOYOPZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2/c20-13(21)11-12(10-2-5-14-6-3-10)19(17-16-11)9-8-18-7-1-4-15-18/h1-7H,8-9H2,(H,20,21).
What are the key properties of 1-(2-pyrazol-1-ylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
1-(2-pyrazol-1-ylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid has a molecular weight of 284.28 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrazol-1-ylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102645084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).