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

C18H24Cl2N4O2 — CID 119661902

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIInChI=1S/C18H23ClN4O2.ClH/c19-14-4-2-13(3-5-14)16-12-17(22-21-16)18(24)23-9-6-15(7-10-23)25-11-1-8-20;/h2-5,12,15H,1,6-11,20H2,(H,21,22);1H
InChIKeyNKAFWYDMOKJQOO-UHFFFAOYSA-N
MW399.32 g/mol
LogP3.12
Rot. Bonds6

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

[4-(3-aminopropoxy)piperidin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone;hydrochloride (PubChem CID 119661902) has the molecular formula C18H24Cl2N4O2 and a molecular weight of 399.32 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
PubChem CID119661902
Molecular FormulaC18H24Cl2N4O2
Molecular Weight399.32 g/mol
Exact Mass398.13
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIInChI=1S/C18H23ClN4O2.ClH/c19-14-4-2-13(3-5-14)16-12-17(22-21-16)18(24)23-9-6-15(7-10-23)25-11-1-8-20;/h2-5,12,15H,1,6-11,20H2,(H,21,22);1H
InChIKeyNKAFWYDMOKJQOO-UHFFFAOYSA-N
XLogP3.12
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-methoxypiperidin-1-yl)methanone
CID 56810856
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 124611221
[4-(3-aminopropoxy)piperidin-1-yl]-[5-(4-chlorophenyl)-3-pyridinyl]methanone
CID 119663953
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 70848800
[4-(3-aminopropoxy)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
CID 119663041
(3-aminopiperidin-1-yl)-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 119377654
[4-(3-aminopropoxy)piperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
CID 119663024
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538857
[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-4-chlorophenyl)methanone
CID 103807747
[4-(4-chlorophenoxy)piperidin-1-yl]-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 166338976
[4-(3-aminopropoxy)piperidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119664151
[4-(4-chlorophenoxy)piperidin-1-yl]-(3-pyridin-3-yl-1H-pyrazol-5-yl)methanone
CID 166328912

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone;hydrochloride?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone;hydrochloride (CID 119661902) is [4-(3-aminopropoxy)piperidin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone;hydrochloride?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone;hydrochloride is Cl.NCCCOC1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone;hydrochloride?
The InChIKey is NKAFWYDMOKJQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2.ClH/c19-14-4-2-13(3-5-14)16-12-17(22-21-16)18(24)23-9-6-15(7-10-23)25-11-1-8-20;/h2-5,12,15H,1,6-11,20H2,(H,21,22);1H.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone;hydrochloride?
[4-(3-aminopropoxy)piperidin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone;hydrochloride has a molecular weight of 399.32 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone;hydrochloride is sourced from PubChem (CID 119661902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).