5-(1-ethylpyrazol-4-yl)-1-(oxan-3-yl)triazole-4-carboxylic acid

C13H17N5O3 — CID 107137404

IUPAC5-(1-ethylpyrazol-4-yl)-1-(oxan-3-yl)triazole-4-carboxylic acid
SMILESCCn1cc(-c2c(C(=O)O)nnn2C2CCCOC2)cn1
InChIInChI=1S/C13H17N5O3/c1-2-17-7-9(6-14-17)12-11(13(19)20)15-16-18(12)10-4-3-5-21-8-10/h6-7,10H,2-5,8H2,1H3,(H,19,20)
InChIKeyWCIHYZMQZLVMAN-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.21
Rot. Bonds4

About 5-(1-ethylpyrazol-4-yl)-1-(oxan-3-yl)triazole-4-carboxylic acid

5-(1-ethylpyrazol-4-yl)-1-(oxan-3-yl)triazole-4-carboxylic acid (PubChem CID 107137404) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 5-(1-ethylpyrazol-4-yl)-1-(oxan-3-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-ethylpyrazol-4-yl)-1-(oxan-3-yl)triazole-4-carboxylic acid
PubChem CID107137404
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name5-(1-ethylpyrazol-4-yl)-1-(oxan-3-yl)triazole-4-carboxylic acid
SMILESCCn1cc(-c2c(C(=O)O)nnn2C2CCCOC2)cn1
InChIInChI=1S/C13H17N5O3/c1-2-17-7-9(6-14-17)12-11(13(19)20)15-16-18(12)10-4-3-5-21-8-10/h6-7,10H,2-5,8H2,1H3,(H,19,20)
InChIKeyWCIHYZMQZLVMAN-UHFFFAOYSA-N
XLogP1.21
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1-ethyl-1H-pyrazol-4-yl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 61794111
5-(1-Ethylpyrazol-4-yl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
CID 102646314
5-(1-Ethylpyrazol-4-yl)-1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 102646316
5-(1-Ethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
CID 102646320
1-(2,2-Difluoroethyl)-5-(1-ethylpyrazol-4-yl)triazole-4-carboxylic acid
CID 102646345
5-(1-Ethylpyrazol-4-yl)-1-(3-fluoropropyl)triazole-4-carboxylic acid
CID 102646364
1-(3-Fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115106
5-(1-Methylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
CID 103115124
5-(1-Methylpyrazol-4-yl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
CID 103115125
5-(1-Methylpyrazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid
CID 103115126
5-(1-Methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
CID 103115148
5-(1-Methylpyrazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid
CID 103115151

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethylpyrazol-4-yl)-1-(oxan-3-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-(1-ethylpyrazol-4-yl)-1-(oxan-3-yl)triazole-4-carboxylic acid (CID 107137404) is 5-(1-ethylpyrazol-4-yl)-1-(oxan-3-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-ethylpyrazol-4-yl)-1-(oxan-3-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(1-ethylpyrazol-4-yl)-1-(oxan-3-yl)triazole-4-carboxylic acid is CCn1cc(-c2c(C(=O)O)nnn2C2CCCOC2)cn1.
What is the InChIKey of 5-(1-ethylpyrazol-4-yl)-1-(oxan-3-yl)triazole-4-carboxylic acid?
The InChIKey is WCIHYZMQZLVMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-2-17-7-9(6-14-17)12-11(13(19)20)15-16-18(12)10-4-3-5-21-8-10/h6-7,10H,2-5,8H2,1H3,(H,19,20).
What are the key properties of 5-(1-ethylpyrazol-4-yl)-1-(oxan-3-yl)triazole-4-carboxylic acid?
5-(1-ethylpyrazol-4-yl)-1-(oxan-3-yl)triazole-4-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylpyrazol-4-yl)-1-(oxan-3-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 107137404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).