1-(2,2-difluoroethyl)-5-(1-ethylpyrazol-4-yl)triazole-4-carboxylic acid

C10H11F2N5O2 — CID 102646345

IUPAC1-(2,2-difluoroethyl)-5-(1-ethylpyrazol-4-yl)triazole-4-carboxylic acid
SMILESCCn1cc(-c2c(C(=O)O)nnn2CC(F)F)cn1
InChIInChI=1S/C10H11F2N5O2/c1-2-16-4-6(3-13-16)9-8(10(18)19)14-15-17(9)5-7(11)12/h3-4,7H,2,5H2,1H3,(H,18,19)
InChIKeyPPGFIGLPHMPJHN-UHFFFAOYSA-N
MW271.23 g/mol
LogP1.12
Rot. Bonds5

About 1-(2,2-difluoroethyl)-5-(1-ethylpyrazol-4-yl)triazole-4-carboxylic acid

1-(2,2-difluoroethyl)-5-(1-ethylpyrazol-4-yl)triazole-4-carboxylic acid (PubChem CID 102646345) has the molecular formula C10H11F2N5O2 and a molecular weight of 271.23 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-5-(1-ethylpyrazol-4-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-5-(1-ethylpyrazol-4-yl)triazole-4-carboxylic acid
PubChem CID102646345
Molecular FormulaC10H11F2N5O2
Molecular Weight271.23 g/mol
Exact Mass271.09
IUPAC Name1-(2,2-difluoroethyl)-5-(1-ethylpyrazol-4-yl)triazole-4-carboxylic acid
SMILESCCn1cc(-c2c(C(=O)O)nnn2CC(F)F)cn1
InChIInChI=1S/C10H11F2N5O2/c1-2-16-4-6(3-13-16)9-8(10(18)19)14-15-17(9)5-7(11)12/h3-4,7H,2,5H2,1H3,(H,18,19)
InChIKeyPPGFIGLPHMPJHN-UHFFFAOYSA-N
XLogP1.12
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-ethyl-1H-pyrazol-4-yl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 61794111
3-(1-ethyl-1H-pyrazol-4-yl)-1H-pyrazole-4-carboxylic acid
CID 61794301
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
5-(1-Ethylpyrazol-4-yl)-1-(3-fluoropropyl)triazole-4-carboxylic acid
CID 102646364
1-[2-(1-Methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 103014105
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-5-(1-ethylpyrazol-4-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2,2-difluoroethyl)-5-(1-ethylpyrazol-4-yl)triazole-4-carboxylic acid (CID 102646345) is 1-(2,2-difluoroethyl)-5-(1-ethylpyrazol-4-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoroethyl)-5-(1-ethylpyrazol-4-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoroethyl)-5-(1-ethylpyrazol-4-yl)triazole-4-carboxylic acid is CCn1cc(-c2c(C(=O)O)nnn2CC(F)F)cn1.
What is the InChIKey of 1-(2,2-difluoroethyl)-5-(1-ethylpyrazol-4-yl)triazole-4-carboxylic acid?
The InChIKey is PPGFIGLPHMPJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N5O2/c1-2-16-4-6(3-13-16)9-8(10(18)19)14-15-17(9)5-7(11)12/h3-4,7H,2,5H2,1H3,(H,18,19).
What are the key properties of 1-(2,2-difluoroethyl)-5-(1-ethylpyrazol-4-yl)triazole-4-carboxylic acid?
1-(2,2-difluoroethyl)-5-(1-ethylpyrazol-4-yl)triazole-4-carboxylic acid has a molecular weight of 271.23 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-5-(1-ethylpyrazol-4-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 102646345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).