3-phenyl-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine

C13H15N3 — CID 121209051

IUPAC3-phenyl-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine
SMILESc1ccc(-c2n[nH]c3c2CCNCC3)cc1
InChIInChI=1S/C13H15N3/c1-2-4-10(5-3-1)13-11-6-8-14-9-7-12(11)15-16-13/h1-5,14H,6-9H2,(H,15,16)
InChIKeyCWCOSSAMGYKZCU-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.76
Rot. Bonds1

About 3-phenyl-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine

3-phenyl-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine (PubChem CID 121209051) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-phenyl-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name3-phenyl-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine
PubChem CID121209051
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name3-phenyl-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine
SMILESc1ccc(-c2n[nH]c3c2CCNCC3)cc1
InChIInChI=1S/C13H15N3/c1-2-4-10(5-3-1)13-11-6-8-14-9-7-12(11)15-16-13/h1-5,14H,6-9H2,(H,15,16)
InChIKeyCWCOSSAMGYKZCU-UHFFFAOYSA-N
XLogP1.76
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine?
The IUPAC name of 3-phenyl-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine (CID 121209051) is 3-phenyl-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine.
What is the SMILES notation for 3-phenyl-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine?
The canonical SMILES for 3-phenyl-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine is c1ccc(-c2n[nH]c3c2CCNCC3)cc1.
What is the InChIKey of 3-phenyl-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine?
The InChIKey is CWCOSSAMGYKZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-2-4-10(5-3-1)13-11-6-8-14-9-7-12(11)15-16-13/h1-5,14H,6-9H2,(H,15,16).
What are the key properties of 3-phenyl-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine?
3-phenyl-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine has a molecular weight of 213.28 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine is sourced from PubChem (CID 121209051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).