2-(triazol-1-yl)ethyl 1-(3-fluorophenyl)pyrazole-4-carboxylate

C14H12FN5O2 — CID 166334415

IUPAC2-(triazol-1-yl)ethyl 1-(3-fluorophenyl)pyrazole-4-carboxylate
SMILESO=C(OCCn1ccnn1)c1cnn(-c2cccc(F)c2)c1
InChIInChI=1S/C14H12FN5O2/c15-12-2-1-3-13(8-12)20-10-11(9-17-20)14(21)22-7-6-19-5-4-16-18-19/h1-5,8-10H,6-7H2
InChIKeyIPKVUQWZOYWBJX-UHFFFAOYSA-N
MW301.28 g/mol
LogP1.46
Rot. Bonds5

About 2-(triazol-1-yl)ethyl 1-(3-fluorophenyl)pyrazole-4-carboxylate

2-(triazol-1-yl)ethyl 1-(3-fluorophenyl)pyrazole-4-carboxylate (PubChem CID 166334415) has the molecular formula C14H12FN5O2 and a molecular weight of 301.28 g/mol. Its IUPAC name is 2-(triazol-1-yl)ethyl 1-(3-fluorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name2-(triazol-1-yl)ethyl 1-(3-fluorophenyl)pyrazole-4-carboxylate
PubChem CID166334415
Molecular FormulaC14H12FN5O2
Molecular Weight301.28 g/mol
Exact Mass301.10
IUPAC Name2-(triazol-1-yl)ethyl 1-(3-fluorophenyl)pyrazole-4-carboxylate
SMILESO=C(OCCn1ccnn1)c1cnn(-c2cccc(F)c2)c1
InChIInChI=1S/C14H12FN5O2/c15-12-2-1-3-13(8-12)20-10-11(9-17-20)14(21)22-7-6-19-5-4-16-18-19/h1-5,8-10H,6-7H2
InChIKeyIPKVUQWZOYWBJX-UHFFFAOYSA-N
XLogP1.46
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(triazol-1-yl)ethyl 1-(3-fluorophenyl)pyrazole-4-carboxylate?
The IUPAC name of 2-(triazol-1-yl)ethyl 1-(3-fluorophenyl)pyrazole-4-carboxylate (CID 166334415) is 2-(triazol-1-yl)ethyl 1-(3-fluorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for 2-(triazol-1-yl)ethyl 1-(3-fluorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for 2-(triazol-1-yl)ethyl 1-(3-fluorophenyl)pyrazole-4-carboxylate is O=C(OCCn1ccnn1)c1cnn(-c2cccc(F)c2)c1.
What is the InChIKey of 2-(triazol-1-yl)ethyl 1-(3-fluorophenyl)pyrazole-4-carboxylate?
The InChIKey is IPKVUQWZOYWBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5O2/c15-12-2-1-3-13(8-12)20-10-11(9-17-20)14(21)22-7-6-19-5-4-16-18-19/h1-5,8-10H,6-7H2.
What are the key properties of 2-(triazol-1-yl)ethyl 1-(3-fluorophenyl)pyrazole-4-carboxylate?
2-(triazol-1-yl)ethyl 1-(3-fluorophenyl)pyrazole-4-carboxylate has a molecular weight of 301.28 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(triazol-1-yl)ethyl 1-(3-fluorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 166334415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).