[4-(2,5-dimethylphenoxy)piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride

C22H31ClN4O2 — CID 120927660

IUPAC[4-(2,5-dimethylphenoxy)piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
SMILESCc1ccc(C)c(OC2CCN(C(=O)C3(n4cccn4)CCNCC3)CC2)c1.Cl
InChIInChI=1S/C22H30N4O2.ClH/c1-17-4-5-18(2)20(16-17)28-19-6-14-25(15-7-19)21(27)22(8-11-23-12-9-22)26-13-3-10-24-26;/h3-5,10,13,16,19,23H,6-9,11-12,14-15H2,1-2H3;1H
InChIKeyQLRNHIGBNTZCSN-UHFFFAOYSA-N
MW418.97 g/mol
LogP3.07
Rot. Bonds4

About [4-(2,5-dimethylphenoxy)piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride

[4-(2,5-dimethylphenoxy)piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride (PubChem CID 120927660) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 g/mol. Its IUPAC name is [4-(2,5-dimethylphenoxy)piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(2,5-dimethylphenoxy)piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
PubChem CID120927660
Molecular FormulaC22H31ClN4O2
Molecular Weight418.97 g/mol
Exact Mass418.21
IUPAC Name[4-(2,5-dimethylphenoxy)piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
SMILESCc1ccc(C)c(OC2CCN(C(=O)C3(n4cccn4)CCNCC3)CC2)c1.Cl
InChIInChI=1S/C22H30N4O2.ClH/c1-17-4-5-18(2)20(16-17)28-19-6-14-25(15-7-19)21(27)22(8-11-23-12-9-22)26-13-3-10-24-26;/h3-5,10,13,16,19,23H,6-9,11-12,14-15H2,1-2H3;1H
InChIKeyQLRNHIGBNTZCSN-UHFFFAOYSA-N
XLogP3.07
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(2,5-dimethylphenoxy)piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride with MolForge

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Related Compounds

(4-methylphenyl)-[1-(4-pyrazol-1-ylpiperidine-4-carbonyl)piperidin-4-yl]methanone
CID 120926910
[4-(2,5-dimethylphenoxy)piperidin-1-yl]-(1-hydroxycyclopentyl)methanone
CID 110907581
[4-(methoxymethyl)piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone
CID 120931342
[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone
CID 120929969
2,5-dimethyl-N-[1-(4-pyrazol-1-ylpiperidine-4-carbonyl)piperidin-4-yl]furan-3-carboxamide
CID 120930818
morpholin-4-yl-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
CID 120917128
phenyl-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 120918643
[3-(dimethylamino)piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;dihydrochloride
CID 120940910
[4-(4-methylcyclohexyl)piperazin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;dihydrochloride
CID 120941863
[4-(2,5-dimethylphenoxy)piperidin-1-yl]-spiro[2.5]octan-6-ylmethanone
CID 154877625
[4-(1H-imidazol-5-yl)piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone
CID 120941971
[3-(diethylamino)pyrrolidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;dihydrochloride
CID 120938728

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenoxy)piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride?
The IUPAC name of [4-(2,5-dimethylphenoxy)piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride (CID 120927660) is [4-(2,5-dimethylphenoxy)piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(2,5-dimethylphenoxy)piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride?
The canonical SMILES for [4-(2,5-dimethylphenoxy)piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride is Cc1ccc(C)c(OC2CCN(C(=O)C3(n4cccn4)CCNCC3)CC2)c1.Cl.
What is the InChIKey of [4-(2,5-dimethylphenoxy)piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride?
The InChIKey is QLRNHIGBNTZCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.ClH/c1-17-4-5-18(2)20(16-17)28-19-6-14-25(15-7-19)21(27)22(8-11-23-12-9-22)26-13-3-10-24-26;/h3-5,10,13,16,19,23H,6-9,11-12,14-15H2,1-2H3;1H.
What are the key properties of [4-(2,5-dimethylphenoxy)piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride?
[4-(2,5-dimethylphenoxy)piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride has a molecular weight of 418.97 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenoxy)piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride is sourced from PubChem (CID 120927660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).