1-methyl-5-[4-(triazol-1-yl)phenyl]pyrazole-3-carboxylic acid

C13H11N5O2 — CID 117426104

IUPAC1-methyl-5-[4-(triazol-1-yl)phenyl]pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C13H11N5O2/c1-17-12(8-11(15-17)13(19)20)9-2-4-10(5-3-9)18-7-6-14-16-18/h2-8H,1H3,(H,19,20)
InChIKeyZOCDJLAUOCUBOS-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.37
Rot. Bonds3

About 1-methyl-5-[4-(triazol-1-yl)phenyl]pyrazole-3-carboxylic acid

1-methyl-5-[4-(triazol-1-yl)phenyl]pyrazole-3-carboxylic acid (PubChem CID 117426104) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 1-methyl-5-[4-(triazol-1-yl)phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[4-(triazol-1-yl)phenyl]pyrazole-3-carboxylic acid
PubChem CID117426104
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name1-methyl-5-[4-(triazol-1-yl)phenyl]pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C13H11N5O2/c1-17-12(8-11(15-17)13(19)20)9-2-4-10(5-3-9)18-7-6-14-16-18/h2-8H,1H3,(H,19,20)
InChIKeyZOCDJLAUOCUBOS-UHFFFAOYSA-N
XLogP1.37
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(triazol-1-yl)phenyl]-1,2-oxazole-3-carboxylic acid
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5-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)-1-methylpyrazole-3-carboxylic acid
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5-[3-(difluoromethyl)-4-methylphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117419287
2-methyl-5-(triazol-1-yl)benzoic acid
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5-(1-acetyl-2,3-dihydroindol-6-yl)-1-methylpyrazole-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-(triazol-1-yl)phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-[4-(triazol-1-yl)phenyl]pyrazole-3-carboxylic acid (CID 117426104) is 1-methyl-5-[4-(triazol-1-yl)phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[4-(triazol-1-yl)phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-[4-(triazol-1-yl)phenyl]pyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1ccc(-n2ccnn2)cc1.
What is the InChIKey of 1-methyl-5-[4-(triazol-1-yl)phenyl]pyrazole-3-carboxylic acid?
The InChIKey is ZOCDJLAUOCUBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-17-12(8-11(15-17)13(19)20)9-2-4-10(5-3-9)18-7-6-14-16-18/h2-8H,1H3,(H,19,20).
What are the key properties of 1-methyl-5-[4-(triazol-1-yl)phenyl]pyrazole-3-carboxylic acid?
1-methyl-5-[4-(triazol-1-yl)phenyl]pyrazole-3-carboxylic acid has a molecular weight of 269.26 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-(triazol-1-yl)phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 117426104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).