1-methyl-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C13H23N3 — CID 5042100

IUPAC1-methyl-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCC(CC)c1nn(C)c2c1CCCCN2
InChIInChI=1S/C13H23N3/c1-4-10(5-2)12-11-8-6-7-9-14-13(11)16(3)15-12/h10,14H,4-9H2,1-3H3
InChIKeyKVEWAUQOFXJIBW-UHFFFAOYSA-N
MW221.35 g/mol
LogP3.07
Rot. Bonds3

About 1-methyl-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

1-methyl-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 5042100) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 1-methyl-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-methyl-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID5042100
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name1-methyl-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCC(CC)c1nn(C)c2c1CCCCN2
InChIInChI=1S/C13H23N3/c1-4-10(5-2)12-11-8-6-7-9-14-13(11)16(3)15-12/h10,14H,4-9H2,1-3H3
InChIKeyKVEWAUQOFXJIBW-UHFFFAOYSA-N
XLogP3.07
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
CID 5158976
1-(2,3-dimethylphenyl)-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4028965
1-(2-methyl-5-nitrophenyl)-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3982679
1-methyl-3-pyridin-4-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4687311
3-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5107006
1-methyl-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4012730
1-(4-methoxyphenyl)-3-pentan-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3399006
1-methyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3994174
3-cyclopentyl-1-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4263649
1-(2-propan-2-ylphenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3609030
3-(3-bromophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4613171
3-(5-bromo-3-pyridinyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3971718

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-methyl-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 5042100) is 1-methyl-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-methyl-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-methyl-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is CCC(CC)c1nn(C)c2c1CCCCN2.
What is the InChIKey of 1-methyl-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is KVEWAUQOFXJIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-4-10(5-2)12-11-8-6-7-9-14-13(11)16(3)15-12/h10,14H,4-9H2,1-3H3.
What are the key properties of 1-methyl-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-methyl-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 221.35 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 5042100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).