[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-methylphenyl)methanone;hydrochloride

C20H29ClN4O — CID 71790579

IUPAC[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-methylphenyl)methanone;hydrochloride
SMILESCc1cc(C)n(CCN2CCCN(C(=O)c3ccccc3C)CC2)n1.Cl
InChIInChI=1S/C20H28N4O.ClH/c1-16-7-4-5-8-19(16)20(25)23-10-6-9-22(11-13-23)12-14-24-18(3)15-17(2)21-24;/h4-5,7-8,15H,6,9-14H2,1-3H3;1H
InChIKeyHCMAXRITUFMZAF-UHFFFAOYSA-N
MW376.93 g/mol
LogP3.08
Rot. Bonds4

About [4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-methylphenyl)methanone;hydrochloride

[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-methylphenyl)methanone;hydrochloride (PubChem CID 71790579) has the molecular formula C20H29ClN4O and a molecular weight of 376.93 g/mol. Its IUPAC name is [4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-methylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-methylphenyl)methanone;hydrochloride
PubChem CID71790579
Molecular FormulaC20H29ClN4O
Molecular Weight376.93 g/mol
Exact Mass376.20
IUPAC Name[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-methylphenyl)methanone;hydrochloride
SMILESCc1cc(C)n(CCN2CCCN(C(=O)c3ccccc3C)CC2)n1.Cl
InChIInChI=1S/C20H28N4O.ClH/c1-16-7-4-5-8-19(16)20(25)23-10-6-9-22(11-13-23)12-14-24-18(3)15-17(2)21-24;/h4-5,7-8,15H,6,9-14H2,1-3H3;1H
InChIKeyHCMAXRITUFMZAF-UHFFFAOYSA-N
XLogP3.08
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-tert-butylphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 71790581
[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 90508799
(3-chlorophenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 52907382
[4-(2-bromoethyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 80660248
cyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 71790603
(5-chlorothiophen-2-yl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 52907395
[4-(3-hydroxypropyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 82090858
[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 90508854
1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 90508787
2-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 90508830
1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 90508768
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-methylphenyl)methanone;hydrochloride?
The IUPAC name of [4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-methylphenyl)methanone;hydrochloride (CID 71790579) is [4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-methylphenyl)methanone;hydrochloride.
What is the SMILES notation for [4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-methylphenyl)methanone;hydrochloride?
The canonical SMILES for [4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-methylphenyl)methanone;hydrochloride is Cc1cc(C)n(CCN2CCCN(C(=O)c3ccccc3C)CC2)n1.Cl.
What is the InChIKey of [4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-methylphenyl)methanone;hydrochloride?
The InChIKey is HCMAXRITUFMZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O.ClH/c1-16-7-4-5-8-19(16)20(25)23-10-6-9-22(11-13-23)12-14-24-18(3)15-17(2)21-24;/h4-5,7-8,15H,6,9-14H2,1-3H3;1H.
What are the key properties of [4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-methylphenyl)methanone;hydrochloride?
[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-methylphenyl)methanone;hydrochloride has a molecular weight of 376.93 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-methylphenyl)methanone;hydrochloride is sourced from PubChem (CID 71790579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).