3-(3-fluorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine

C13H14FN3 — CID 135367869

IUPAC3-(3-fluorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine
SMILESFc1cccc(-c2n[nH]c3c2CCNCC3)c1
InChIInChI=1S/C13H14FN3/c14-10-3-1-2-9(8-10)13-11-4-6-15-7-5-12(11)16-17-13/h1-3,8,15H,4-7H2,(H,16,17)
InChIKeyRDKPGCQYAQTIHU-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.90
Rot. Bonds1

About 3-(3-fluorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine

3-(3-fluorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine (PubChem CID 135367869) has the molecular formula C13H14FN3 and a molecular weight of 231.27 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine
PubChem CID135367869
Molecular FormulaC13H14FN3
Molecular Weight231.27 g/mol
Exact Mass231.12
IUPAC Name3-(3-fluorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine
SMILESFc1cccc(-c2n[nH]c3c2CCNCC3)c1
InChIInChI=1S/C13H14FN3/c14-10-3-1-2-9(8-10)13-11-4-6-15-7-5-12(11)16-17-13/h1-3,8,15H,4-7H2,(H,16,17)
InChIKeyRDKPGCQYAQTIHU-UHFFFAOYSA-N
XLogP1.90
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine?
The IUPAC name of 3-(3-fluorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine (CID 135367869) is 3-(3-fluorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine.
What is the SMILES notation for 3-(3-fluorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine?
The canonical SMILES for 3-(3-fluorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine is Fc1cccc(-c2n[nH]c3c2CCNCC3)c1.
What is the InChIKey of 3-(3-fluorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine?
The InChIKey is RDKPGCQYAQTIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3/c14-10-3-1-2-9(8-10)13-11-4-6-15-7-5-12(11)16-17-13/h1-3,8,15H,4-7H2,(H,16,17).
What are the key properties of 3-(3-fluorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine?
3-(3-fluorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine has a molecular weight of 231.27 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine is sourced from PubChem (CID 135367869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).