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

C11H14FN5O2 — CID 102646364

IUPAC5-(1-ethylpyrazol-4-yl)-1-(3-fluoropropyl)triazole-4-carboxylic acid
SMILESCCn1cc(-c2c(C(=O)O)nnn2CCCF)cn1
InChIInChI=1S/C11H14FN5O2/c1-2-16-7-8(6-13-16)10-9(11(18)19)14-15-17(10)5-3-4-12/h6-7H,2-5H2,1H3,(H,18,19)
InChIKeySKZQAIDMGBCSHT-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.22
Rot. Bonds6

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

5-(1-ethylpyrazol-4-yl)-1-(3-fluoropropyl)triazole-4-carboxylic acid (PubChem CID 102646364) has the molecular formula C11H14FN5O2 and a molecular weight of 267.26 g/mol. Its IUPAC name is 5-(1-ethylpyrazol-4-yl)-1-(3-fluoropropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-ethylpyrazol-4-yl)-1-(3-fluoropropyl)triazole-4-carboxylic acid
PubChem CID102646364
Molecular FormulaC11H14FN5O2
Molecular Weight267.26 g/mol
Exact Mass267.11
IUPAC Name5-(1-ethylpyrazol-4-yl)-1-(3-fluoropropyl)triazole-4-carboxylic acid
SMILESCCn1cc(-c2c(C(=O)O)nnn2CCCF)cn1
InChIInChI=1S/C11H14FN5O2/c1-2-16-7-8(6-13-16)10-9(11(18)19)14-15-17(10)5-3-4-12/h6-7H,2-5H2,1H3,(H,18,19)
InChIKeySKZQAIDMGBCSHT-UHFFFAOYSA-N
XLogP1.22
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-ethylpyrazol-4-yl)-1-(3-fluoropropyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(1-ethylpyrazol-4-yl)-1-(3-fluoropropyl)triazole-4-carboxylic acid (CID 102646364) is 5-(1-ethylpyrazol-4-yl)-1-(3-fluoropropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-ethylpyrazol-4-yl)-1-(3-fluoropropyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(1-ethylpyrazol-4-yl)-1-(3-fluoropropyl)triazole-4-carboxylic acid is CCn1cc(-c2c(C(=O)O)nnn2CCCF)cn1.
What is the InChIKey of 5-(1-ethylpyrazol-4-yl)-1-(3-fluoropropyl)triazole-4-carboxylic acid?
The InChIKey is SKZQAIDMGBCSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN5O2/c1-2-16-7-8(6-13-16)10-9(11(18)19)14-15-17(10)5-3-4-12/h6-7H,2-5H2,1H3,(H,18,19).
What are the key properties of 5-(1-ethylpyrazol-4-yl)-1-(3-fluoropropyl)triazole-4-carboxylic acid?
5-(1-ethylpyrazol-4-yl)-1-(3-fluoropropyl)triazole-4-carboxylic acid has a molecular weight of 267.26 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylpyrazol-4-yl)-1-(3-fluoropropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102646364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).