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

C23H35ClN4O — CID 71790581

IUPAC(4-tert-butylphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCc1cc(C)n(CCN2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)n1.Cl
InChIInChI=1S/C23H34N4O.ClH/c1-18-17-19(2)27(24-18)16-14-25-11-6-12-26(15-13-25)22(28)20-7-9-21(10-8-20)23(3,4)5;/h7-10,17H,6,11-16H2,1-5H3;1H
InChIKeyQBSAKHDFEXTTAD-UHFFFAOYSA-N
MW419.01 g/mol
LogP4.07
Rot. Bonds4

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

(4-tert-butylphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride (PubChem CID 71790581) has the molecular formula C23H35ClN4O and a molecular weight of 419.01 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride
PubChem CID71790581
Molecular FormulaC23H35ClN4O
Molecular Weight419.01 g/mol
Exact Mass418.25
IUPAC Name(4-tert-butylphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCc1cc(C)n(CCN2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)n1.Cl
InChIInChI=1S/C23H34N4O.ClH/c1-18-17-19(2)27(24-18)16-14-25-11-6-12-26(15-13-25)22(28)20-7-9-21(10-8-20)23(3,4)5;/h7-10,17H,6,11-16H2,1-5H3;1H
InChIKeyQBSAKHDFEXTTAD-UHFFFAOYSA-N
XLogP4.07
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.01
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 71790579
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CID 52907382
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 111105286
[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 90508799
(4-tert-butylphenyl)-[4-(2-fluoroethyl)piperazin-1-yl]methanone
CID 88873532
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 49013956
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-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 138111121
[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 90508854
ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110798584

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The IUPAC name of (4-tert-butylphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride (CID 71790581) is (4-tert-butylphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4-tert-butylphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The canonical SMILES for (4-tert-butylphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride is Cc1cc(C)n(CCN2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)n1.Cl.
What is the InChIKey of (4-tert-butylphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The InChIKey is QBSAKHDFEXTTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O.ClH/c1-18-17-19(2)27(24-18)16-14-25-11-6-12-26(15-13-25)22(28)20-7-9-21(10-8-20)23(3,4)5;/h7-10,17H,6,11-16H2,1-5H3;1H.
What are the key properties of (4-tert-butylphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
(4-tert-butylphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride has a molecular weight of 419.01 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride is sourced from PubChem (CID 71790581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).