3-benzyl-1-(1-ethylpyrazol-4-yl)-1,4-diazepane

C17H24N4 — CID 64945318

IUPAC3-benzyl-1-(1-ethylpyrazol-4-yl)-1,4-diazepane
SMILESCCn1cc(N2CCCNC(Cc3ccccc3)C2)cn1
InChIInChI=1S/C17H24N4/c1-2-21-14-17(12-19-21)20-10-6-9-18-16(13-20)11-15-7-4-3-5-8-15/h3-5,7-8,12,14,16,18H,2,6,9-11,13H2,1H3
InChIKeyHIWDBVISQZKZOK-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.31
Rot. Bonds4

About 3-benzyl-1-(1-ethylpyrazol-4-yl)-1,4-diazepane

3-benzyl-1-(1-ethylpyrazol-4-yl)-1,4-diazepane (PubChem CID 64945318) has the molecular formula C17H24N4 and a molecular weight of 284.41 g/mol. Its IUPAC name is 3-benzyl-1-(1-ethylpyrazol-4-yl)-1,4-diazepane.

Molecular Properties

Compound Name3-benzyl-1-(1-ethylpyrazol-4-yl)-1,4-diazepane
PubChem CID64945318
Molecular FormulaC17H24N4
Molecular Weight284.41 g/mol
Exact Mass284.20
IUPAC Name3-benzyl-1-(1-ethylpyrazol-4-yl)-1,4-diazepane
SMILESCCn1cc(N2CCCNC(Cc3ccccc3)C2)cn1
InChIInChI=1S/C17H24N4/c1-2-21-14-17(12-19-21)20-10-6-9-18-16(13-20)11-15-7-4-3-5-8-15/h3-5,7-8,12,14,16,18H,2,6,9-11,13H2,1H3
InChIKeyHIWDBVISQZKZOK-UHFFFAOYSA-N
XLogP2.31
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-1-phenyl-1,4-diazepane
CID 64943308
3-benzyl-1-(4-iodophenyl)-1,4-diazepane
CID 64943195
1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-propyl-1,4-diazepane
CID 64944621
3-benzyl-1-(3-ethylpentan-3-yl)-1,4-diazepane
CID 65043688
2-[(1-ethylpyrazol-4-yl)methyl]piperidine
CID 62232960
3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
CID 82251351
3-benzyl-1-(4-methoxyphenyl)piperazine
CID 54503810
4-(2-benzylpyrrolidin-3-yl)-1-ethylpyrazole
CID 103570445
3-benzyl-1-(2-methylcyclopropyl)-1,4-diazepane
CID 64949769
3-(2-methylpropyl)-1-phenyl-1,4-diazepane
CID 64943310
1-(1-methylpyrazol-4-yl)-3-phenyl-1,4-diazepane
CID 64943935
3-benzyl-1-(3-methoxyphenyl)piperazine
CID 57219049

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(1-ethylpyrazol-4-yl)-1,4-diazepane?
The IUPAC name of 3-benzyl-1-(1-ethylpyrazol-4-yl)-1,4-diazepane (CID 64945318) is 3-benzyl-1-(1-ethylpyrazol-4-yl)-1,4-diazepane.
What is the SMILES notation for 3-benzyl-1-(1-ethylpyrazol-4-yl)-1,4-diazepane?
The canonical SMILES for 3-benzyl-1-(1-ethylpyrazol-4-yl)-1,4-diazepane is CCn1cc(N2CCCNC(Cc3ccccc3)C2)cn1.
What is the InChIKey of 3-benzyl-1-(1-ethylpyrazol-4-yl)-1,4-diazepane?
The InChIKey is HIWDBVISQZKZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4/c1-2-21-14-17(12-19-21)20-10-6-9-18-16(13-20)11-15-7-4-3-5-8-15/h3-5,7-8,12,14,16,18H,2,6,9-11,13H2,1H3.
What are the key properties of 3-benzyl-1-(1-ethylpyrazol-4-yl)-1,4-diazepane?
3-benzyl-1-(1-ethylpyrazol-4-yl)-1,4-diazepane has a molecular weight of 284.41 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(1-ethylpyrazol-4-yl)-1,4-diazepane is sourced from PubChem (CID 64945318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).