3-naphthalen-2-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine

C17H17N3 — CID 3481970

IUPAC3-naphthalen-2-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
SMILESc1ccc2cc(-c3[nH]nc4c3CCCCN4)ccc2c1
InChIInChI=1S/C17H17N3/c1-2-6-13-11-14(9-8-12(13)5-1)16-15-7-3-4-10-18-17(15)20-19-16/h1-2,5-6,8-9,11H,3-4,7,10H2,(H2,18,19,20)
InChIKeyIWJSIYPNGVMRKX-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.98
Rot. Bonds1

About 3-naphthalen-2-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine

3-naphthalen-2-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine (PubChem CID 3481970) has the molecular formula C17H17N3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-naphthalen-2-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-naphthalen-2-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
PubChem CID3481970
Molecular FormulaC17H17N3
Molecular Weight263.34 g/mol
Exact Mass263.14
IUPAC Name3-naphthalen-2-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
SMILESc1ccc2cc(-c3[nH]nc4c3CCCCN4)ccc2c1
InChIInChI=1S/C17H17N3/c1-2-6-13-11-14(9-8-12(13)5-1)16-15-7-3-4-10-18-17(15)20-19-16/h1-2,5-6,8-9,11H,3-4,7,10H2,(H2,18,19,20)
InChIKeyIWJSIYPNGVMRKX-UHFFFAOYSA-N
XLogP3.98
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-naphthalen-2-yl-2,4,5,6-tetrahydropyrrolo[2,3-c]pyrazole
CID 3439346
3-(5-bromo-3-pyridinyl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 3526680
3-naphthalen-2-yl-4,5-dihydro-2H-thieno[2,3-c]pyrazole
CID 71031828
3-[(2-fluorophenyl)methyl]-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 4007670
7-naphthalen-2-yl-1,2,3,4-tetrahydroquinoline
CID 81230530
1-(4-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3897753
1-(3-chloro-4-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5140463
3-naphthalen-2-yl-2H-thieno[2,3-c]pyrazole
CID 59796953
1-(3-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3916662
2-naphthalen-2-yl-4,5-dihydro-1H-imidazole
CID 11769428
5-naphthalen-2-yl-N-pyrrolidin-3-yl-1H-pyrazol-3-amine
CID 114697920
2,4-bis(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 153292216

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
The IUPAC name of 3-naphthalen-2-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine (CID 3481970) is 3-naphthalen-2-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-naphthalen-2-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
The canonical SMILES for 3-naphthalen-2-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine is c1ccc2cc(-c3[nH]nc4c3CCCCN4)ccc2c1.
What is the InChIKey of 3-naphthalen-2-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
The InChIKey is IWJSIYPNGVMRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3/c1-2-6-13-11-14(9-8-12(13)5-1)16-15-7-3-4-10-18-17(15)20-19-16/h1-2,5-6,8-9,11H,3-4,7,10H2,(H2,18,19,20).
What are the key properties of 3-naphthalen-2-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
3-naphthalen-2-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine has a molecular weight of 263.34 g/mol, XLogP of 3.98, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine is sourced from PubChem (CID 3481970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).