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

C14H17N3O — CID 45484742

IUPAC3-phenylmethoxy-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine
SMILESc1ccc(COc2n[nH]c3c2CCNCC3)cc1
InChIInChI=1S/C14H17N3O/c1-2-4-11(5-3-1)10-18-14-12-6-8-15-9-7-13(12)16-17-14/h1-5,15H,6-10H2,(H,16,17)
InChIKeyCYLKRPQMFCYULW-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.68
Rot. Bonds3

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

3-phenylmethoxy-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine (PubChem CID 45484742) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-phenylmethoxy-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name3-phenylmethoxy-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine
PubChem CID45484742
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3-phenylmethoxy-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine
SMILESc1ccc(COc2n[nH]c3c2CCNCC3)cc1
InChIInChI=1S/C14H17N3O/c1-2-4-11(5-3-1)10-18-14-12-6-8-15-9-7-13(12)16-17-14/h1-5,15H,6-10H2,(H,16,17)
InChIKeyCYLKRPQMFCYULW-UHFFFAOYSA-N
XLogP1.68
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 3070785
3-[(5-benzyl-1H-pyrazol-3-yl)oxy]-N,N-dimethylpropan-1-amine
CID 10563240
1-methyl-3-[(5-phenyl-1H-pyrazol-3-yl)oxymethyl]piperidine
CID 9903569
N,N-diethyl-3-[(5-phenyl-1H-pyrazol-3-yl)oxy]propan-1-amine
CID 10659874
5-phenyl-3-(3-pyrrolidin-1-ylpropoxy)-1H-pyrazole
CID 10754601
4-benzyl-3-ethoxy-5-methyl-1H-pyrazole
CID 68572814
[4-[(4-fluoro-5-morpholin-2-yl-1H-pyrazol-3-yl)oxymethyl]phenyl]methanamine
CID 140898054
(3S)-3-[3-(3-fluorophenoxy)-1H-pyrazol-5-yl]piperidine
CID 141269864
5-phenyl-3-(2-pyrrolidin-1-ylethoxy)-1H-pyrazole
CID 3070793
1-[3-[(5-phenyl-1H-pyrazol-3-yl)oxy]propyl]piperidine
CID 3070795
1-[3-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)oxy]propyl]piperidine
CID 3070797
N,N-dimethyl-3-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)oxy]propan-1-amine
CID 3070799

Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxy-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine?
The IUPAC name of 3-phenylmethoxy-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine (CID 45484742) is 3-phenylmethoxy-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine.
What is the SMILES notation for 3-phenylmethoxy-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine?
The canonical SMILES for 3-phenylmethoxy-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine is c1ccc(COc2n[nH]c3c2CCNCC3)cc1.
What is the InChIKey of 3-phenylmethoxy-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine?
The InChIKey is CYLKRPQMFCYULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-2-4-11(5-3-1)10-18-14-12-6-8-15-9-7-13(12)16-17-14/h1-5,15H,6-10H2,(H,16,17).
What are the key properties of 3-phenylmethoxy-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine?
3-phenylmethoxy-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine has a molecular weight of 243.31 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxy-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine is sourced from PubChem (CID 45484742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).