5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)triazole-4-carboxylic acid

C12H15N5O3 — CID 103115225

IUPAC5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)triazole-4-carboxylic acid
SMILESCn1cc(-c2c(C(=O)O)nnn2C2CCOCC2)cn1
InChIInChI=1S/C12H15N5O3/c1-16-7-8(6-13-16)11-10(12(18)19)14-15-17(11)9-2-4-20-5-3-9/h6-7,9H,2-5H2,1H3,(H,18,19)
InChIKeyZFPCECCPKFYCHK-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.73
Rot. Bonds3

About 5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)triazole-4-carboxylic acid

5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)triazole-4-carboxylic acid (PubChem CID 103115225) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)triazole-4-carboxylic acid
PubChem CID103115225
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)triazole-4-carboxylic acid
SMILESCn1cc(-c2c(C(=O)O)nnn2C2CCOCC2)cn1
InChIInChI=1S/C12H15N5O3/c1-16-7-8(6-13-16)11-10(12(18)19)14-15-17(11)9-2-4-20-5-3-9/h6-7,9H,2-5H2,1H3,(H,18,19)
InChIKeyZFPCECCPKFYCHK-UHFFFAOYSA-N
XLogP0.73
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1-ethylpyrazol-4-yl)-1-(oxan-3-yl)triazole-4-carboxylic acid
CID 107137404
5-cyclopropyl-1-(oxan-4-yl)triazole-4-carboxylic acid
CID 63937127
1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115090
1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115147
1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115105
5-(1-methylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
CID 103115124
5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid
CID 103115139
1-[(5-chlorothiophen-2-yl)methyl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115219
1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115223
5-(2-methoxyphenyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid
CID 102642654
1-(1-methoxypropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115227
methyl 5-(1-methylpyrazol-4-yl)-1-(oxolan-2-ylmethyl)triazole-4-carboxylate
CID 103115286

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)triazole-4-carboxylic acid (CID 103115225) is 5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)triazole-4-carboxylic acid is Cn1cc(-c2c(C(=O)O)nnn2C2CCOCC2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)triazole-4-carboxylic acid?
The InChIKey is ZFPCECCPKFYCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-16-7-8(6-13-16)11-10(12(18)19)14-15-17(11)9-2-4-20-5-3-9/h6-7,9H,2-5H2,1H3,(H,18,19).
What are the key properties of 5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)triazole-4-carboxylic acid?
5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)triazole-4-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 103115225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).