2-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylazepane

C14H25N3O — CID 114278021

IUPAC2-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylazepane
SMILESCOCCCn1nccc1C1(C)CCCCCN1
InChIInChI=1S/C14H25N3O/c1-14(8-4-3-5-9-15-14)13-7-10-16-17(13)11-6-12-18-2/h7,10,15H,3-6,8-9,11-12H2,1-2H3
InChIKeyDXESHVCTVUGOQR-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.30
Rot. Bonds5

About 2-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylazepane

2-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylazepane (PubChem CID 114278021) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 2-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylazepane.

Molecular Properties

Compound Name2-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylazepane
PubChem CID114278021
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name2-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylazepane
SMILESCOCCCn1nccc1C1(C)CCCCCN1
InChIInChI=1S/C14H25N3O/c1-14(8-4-3-5-9-15-14)13-7-10-16-17(13)11-6-12-18-2/h7,10,15H,3-6,8-9,11-12H2,1-2H3
InChIKeyDXESHVCTVUGOQR-UHFFFAOYSA-N
XLogP2.30
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(2-phenylpyrazol-3-yl)azepane
CID 107330736
2-(2-ethylpyrazol-3-yl)-2-propylazepane
CID 79118018
4-[[2-(3-methoxypropyl)pyrazol-3-yl]methyl]piperidine
CID 114278042
2-(4-methoxybutyl)-2-methylpiperidine
CID 117271567
1-propyl-5-(2-propylpyrrolidin-2-yl)pyrazole
CID 66467395
2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-ethylazepane
CID 114657340
3-[2-(2-methoxyethyl)pyrazol-3-yl]-N,3-dimethylcyclopentan-1-amine
CID 114277847
2-[2-(3-methoxypropyl)pyrazol-3-yl]cycloheptan-1-one
CID 114278044
2-(3-methoxypropyl)-N,N-dipropylpyrazol-3-amine
CID 142163150
2-(4-methoxybutyl)-N,N-dimethylpyrazol-3-amine
CID 142163134
2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-propan-2-ylazepane
CID 114657368
1-(3-methoxypropyl)-3,3-dimethyl-1,4-diazocan-2-one
CID 117016400

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylazepane?
The IUPAC name of 2-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylazepane (CID 114278021) is 2-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylazepane.
What is the SMILES notation for 2-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylazepane?
The canonical SMILES for 2-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylazepane is COCCCn1nccc1C1(C)CCCCCN1.
What is the InChIKey of 2-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylazepane?
The InChIKey is DXESHVCTVUGOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-14(8-4-3-5-9-15-14)13-7-10-16-17(13)11-6-12-18-2/h7,10,15H,3-6,8-9,11-12H2,1-2H3.
What are the key properties of 2-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylazepane?
2-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylazepane has a molecular weight of 251.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylazepane is sourced from PubChem (CID 114278021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).