2-heptyl-4-methyl-5-methylidene-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepine

C16H27N3 — CID 155480460

IUPAC2-heptyl-4-methyl-5-methylidene-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepine
SMILESC=C1CCCn2nc(CCCCCCC)cc2N1C
InChIInChI=1S/C16H27N3/c1-4-5-6-7-8-11-15-13-16-18(3)14(2)10-9-12-19(16)17-15/h13H,2,4-12H2,1,3H3
InChIKeyOIGQSHQGDOTBOY-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.14
Rot. Bonds6

About 2-heptyl-4-methyl-5-methylidene-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepine

2-heptyl-4-methyl-5-methylidene-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepine (PubChem CID 155480460) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 2-heptyl-4-methyl-5-methylidene-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepine.

Molecular Properties

Compound Name2-heptyl-4-methyl-5-methylidene-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepine
PubChem CID155480460
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name2-heptyl-4-methyl-5-methylidene-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepine
SMILESC=C1CCCn2nc(CCCCCCC)cc2N1C
InChIInChI=1S/C16H27N3/c1-4-5-6-7-8-11-15-13-16-18(3)14(2)10-9-12-19(16)17-15/h13H,2,4-12H2,1,3H3
InChIKeyOIGQSHQGDOTBOY-UHFFFAOYSA-N
XLogP4.14
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methylidene-1-nonylpyrrolidine
CID 70210485
4-butyl-2,6-di(docosyl)pyridine
CID 91143668
2,6-diheptyl-4-propylpyridine
CID 91426264
4,6-di(octacosyl)-2-propylpyrimidine
CID 91419921
6-pentyl-2,3-dihydro-1H-pyrrolizine
CID 15720827
3-hexyl-5-(4-methoxyphenyl)-1-methylpyrazole
CID 135066490
2-(azetidin-1-yl)-4-methyl-6-octylpyrimidine
CID 145141912
4,6-di(pentadecyl)pyrimidine
CID 91242686
4,6-di(tridecyl)pyrimidine
CID 91541522
4,6-dihexadecylpyrimidine
CID 91309058
3-(7-methyltridecan-7-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 170151898
1-[2-(4-octylphenyl)ethyl]azepane
CID 71546091

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-4-methyl-5-methylidene-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepine?
The IUPAC name of 2-heptyl-4-methyl-5-methylidene-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepine (CID 155480460) is 2-heptyl-4-methyl-5-methylidene-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepine.
What is the SMILES notation for 2-heptyl-4-methyl-5-methylidene-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepine?
The canonical SMILES for 2-heptyl-4-methyl-5-methylidene-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepine is C=C1CCCn2nc(CCCCCCC)cc2N1C.
What is the InChIKey of 2-heptyl-4-methyl-5-methylidene-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepine?
The InChIKey is OIGQSHQGDOTBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-4-5-6-7-8-11-15-13-16-18(3)14(2)10-9-12-19(16)17-15/h13H,2,4-12H2,1,3H3.
What are the key properties of 2-heptyl-4-methyl-5-methylidene-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepine?
2-heptyl-4-methyl-5-methylidene-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepine has a molecular weight of 261.41 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-4-methyl-5-methylidene-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepine is sourced from PubChem (CID 155480460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).