2-(2H-benzotriazol-5-yl)-1-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

C17H14FN5O — CID 66866158

IUPAC2-(2H-benzotriazol-5-yl)-1-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(Cc1ccc2n[nH]nc2c1)N1CCC(c2ccc(F)cc2)=N1
InChIInChI=1S/C17H14FN5O/c18-13-4-2-12(3-5-13)14-7-8-23(21-14)17(24)10-11-1-6-15-16(9-11)20-22-19-15/h1-6,9H,7-8,10H2,(H,19,20,22)
InChIKeyAGGRAECWLJTFNT-UHFFFAOYSA-N
MW323.33 g/mol
LogP2.28
Rot. Bonds3

About 2-(2H-benzotriazol-5-yl)-1-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-(2H-benzotriazol-5-yl)-1-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 66866158) has the molecular formula C17H14FN5O and a molecular weight of 323.33 g/mol. Its IUPAC name is 2-(2H-benzotriazol-5-yl)-1-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(2H-benzotriazol-5-yl)-1-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID66866158
Molecular FormulaC17H14FN5O
Molecular Weight323.33 g/mol
Exact Mass323.12
IUPAC Name2-(2H-benzotriazol-5-yl)-1-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(Cc1ccc2n[nH]nc2c1)N1CCC(c2ccc(F)cc2)=N1
InChIInChI=1S/C17H14FN5O/c18-13-4-2-12(3-5-13)14-7-8-23(21-14)17(24)10-11-1-6-15-16(9-11)20-22-19-15/h1-6,9H,7-8,10H2,(H,19,20,22)
InChIKeyAGGRAECWLJTFNT-UHFFFAOYSA-N
XLogP2.28
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-benzotriazol-5-yl)-1-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(2H-benzotriazol-5-yl)-1-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 66866158) is 2-(2H-benzotriazol-5-yl)-1-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(2H-benzotriazol-5-yl)-1-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(2H-benzotriazol-5-yl)-1-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is O=C(Cc1ccc2n[nH]nc2c1)N1CCC(c2ccc(F)cc2)=N1.
What is the InChIKey of 2-(2H-benzotriazol-5-yl)-1-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is AGGRAECWLJTFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O/c18-13-4-2-12(3-5-13)14-7-8-23(21-14)17(24)10-11-1-6-15-16(9-11)20-22-19-15/h1-6,9H,7-8,10H2,(H,19,20,22).
What are the key properties of 2-(2H-benzotriazol-5-yl)-1-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(2H-benzotriazol-5-yl)-1-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 323.33 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-benzotriazol-5-yl)-1-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 66866158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).