1-(2-chloroethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane

C13H23ClN4 — CID 63388085

IUPAC1-(2-chloroethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane
SMILESCCn1cc(CN2CCCN(CCCl)CC2)cn1
InChIInChI=1S/C13H23ClN4/c1-2-18-12-13(10-15-18)11-17-6-3-5-16(7-4-14)8-9-17/h10,12H,2-9,11H2,1H3
InChIKeyZADQLRAGOYHMEB-UHFFFAOYSA-N
MW270.81 g/mol
LogP1.65
Rot. Bonds5

About 1-(2-chloroethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane

1-(2-chloroethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane (PubChem CID 63388085) has the molecular formula C13H23ClN4 and a molecular weight of 270.81 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane
PubChem CID63388085
Molecular FormulaC13H23ClN4
Molecular Weight270.81 g/mol
Exact Mass270.16
IUPAC Name1-(2-chloroethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane
SMILESCCn1cc(CN2CCCN(CCCl)CC2)cn1
InChIInChI=1S/C13H23ClN4/c1-2-18-12-13(10-15-18)11-17-6-3-5-16(7-4-14)8-9-17/h10,12H,2-9,11H2,1H3
InChIKeyZADQLRAGOYHMEB-UHFFFAOYSA-N
XLogP1.65
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.81
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloroethyl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine
CID 55183859
1-[(1-ethylpyrazol-4-yl)methyl]-4-(6-methylpyrazin-2-yl)-1,4-diazepane
CID 133470421
2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropanenitrile
CID 63340140
2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanamine
CID 62127922
4-(chloromethyl)-1-[(1-ethylpyrazol-4-yl)methyl]pyrazole
CID 62730205
2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanethioamide
CID 63336434
1-[(1-ethylpyrazol-4-yl)methyl]-4-methylpiperidin-4-ol
CID 81114923
3-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-amine
CID 55041230
1-(2-chloroethyl)-4-[(4-ethylphenyl)methyl]piperazine
CID 63386568
[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95323209
2-amino-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120989200
3-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]pentan-1-amine
CID 62125988

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane (CID 63388085) is 1-(2-chloroethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane is CCn1cc(CN2CCCN(CCCl)CC2)cn1.
What is the InChIKey of 1-(2-chloroethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane?
The InChIKey is ZADQLRAGOYHMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN4/c1-2-18-12-13(10-15-18)11-17-6-3-5-16(7-4-14)8-9-17/h10,12H,2-9,11H2,1H3.
What are the key properties of 1-(2-chloroethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane?
1-(2-chloroethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane has a molecular weight of 270.81 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 63388085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).