[4-(3-aminopropoxy)piperidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride

C19H26Cl2N4O2 — CID 119662673

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride
SMILESCc1c(C(=O)N2CCC(OCCCN)CC2)cnn1-c1ccccc1Cl.Cl
InChIInChI=1S/C19H25ClN4O2.ClH/c1-14-16(13-22-24(14)18-6-3-2-5-17(18)20)19(25)23-10-7-15(8-11-23)26-12-4-9-21;/h2-3,5-6,13,15H,4,7-12,21H2,1H3;1H
InChIKeyYKMCTHJLRPCCGG-UHFFFAOYSA-N
MW413.35 g/mol
LogP3.23
Rot. Bonds6

About [4-(3-aminopropoxy)piperidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride

[4-(3-aminopropoxy)piperidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride (PubChem CID 119662673) has the molecular formula C19H26Cl2N4O2 and a molecular weight of 413.35 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride
PubChem CID119662673
Molecular FormulaC19H26Cl2N4O2
Molecular Weight413.35 g/mol
Exact Mass412.14
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride
SMILESCc1c(C(=O)N2CCC(OCCCN)CC2)cnn1-c1ccccc1Cl.Cl
InChIInChI=1S/C19H25ClN4O2.ClH/c1-14-16(13-22-24(14)18-6-3-2-5-17(18)20)19(25)23-10-7-15(8-11-23)26-12-4-9-21;/h2-3,5-6,13,15H,4,7-12,21H2,1H3;1H
InChIKeyYKMCTHJLRPCCGG-UHFFFAOYSA-N
XLogP3.23
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119561305
[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone
CID 107098277
[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645720
[4-(3-aminopropoxy)piperidin-1-yl]-(5-cyclopropyl-1-phenylpyrazol-4-yl)methanone
CID 119663795
[4-(3-aminopropoxy)piperidin-1-yl]-[5-(2-chlorophenyl)-1H-pyrazol-4-yl]methanone
CID 119664349
[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 111758263
[4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119661509
[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
CID 119664069
[4-(3-aminopropoxy)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
CID 119663041
[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2-chlorophenyl)methanone
CID 79736213
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone
CID 120741839
[4-(3-aminopropoxy)piperidin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 119664011

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride (CID 119662673) is [4-(3-aminopropoxy)piperidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride is Cc1c(C(=O)N2CCC(OCCCN)CC2)cnn1-c1ccccc1Cl.Cl.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride?
The InChIKey is YKMCTHJLRPCCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O2.ClH/c1-14-16(13-22-24(14)18-6-3-2-5-17(18)20)19(25)23-10-7-15(8-11-23)26-12-4-9-21;/h2-3,5-6,13,15H,4,7-12,21H2,1H3;1H.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride?
[4-(3-aminopropoxy)piperidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride has a molecular weight of 413.35 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119662673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).