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

C16H29ClN4O2 — CID 119664151

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone;hydrochloride
SMILESCC(C)(C)c1cc(C(=O)N2CCC(OCCCN)CC2)n[nH]1.Cl
InChIInChI=1S/C16H28N4O2.ClH/c1-16(2,3)14-11-13(18-19-14)15(21)20-8-5-12(6-9-20)22-10-4-7-17;/h11-12H,4-10,17H2,1-3H3,(H,18,19);1H
InChIKeyAFTZWPWNQPZJOG-UHFFFAOYSA-N
MW344.89 g/mol
LogP2.10
Rot. Bonds5

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

[4-(3-aminopropoxy)piperidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone;hydrochloride (PubChem CID 119664151) has the molecular formula C16H29ClN4O2 and a molecular weight of 344.89 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone;hydrochloride
PubChem CID119664151
Molecular FormulaC16H29ClN4O2
Molecular Weight344.89 g/mol
Exact Mass344.20
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone;hydrochloride
SMILESCC(C)(C)c1cc(C(=O)N2CCC(OCCCN)CC2)n[nH]1.Cl
InChIInChI=1S/C16H28N4O2.ClH/c1-16(2,3)14-11-13(18-19-14)15(21)20-8-5-12(6-9-20)22-10-4-7-17;/h11-12H,4-10,17H2,1-3H3,(H,18,19);1H
InChIKeyAFTZWPWNQPZJOG-UHFFFAOYSA-N
XLogP2.10
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 52.10
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

[4-(3-aminopropoxy)piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119661567
[3-(aminomethyl)pyrrolidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone
CID 119486615
(5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone
CID 110848778
[4-(3-aminopropoxy)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
CID 119663041
[4-(3-aminopropoxy)piperidin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 119661902
[4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 119662115
(5-tert-butyl-1H-pyrazol-3-yl)-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 126888003
[4-(3-aminopropoxy)piperidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 79731777
(5-tert-butyl-1H-pyrazol-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 166216883
[4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride
CID 119662913
4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
CID 86994233
[4-(3-aminopropoxy)piperidin-1-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride
CID 119663527

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone;hydrochloride?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone;hydrochloride (CID 119664151) is [4-(3-aminopropoxy)piperidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone;hydrochloride?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone;hydrochloride is CC(C)(C)c1cc(C(=O)N2CCC(OCCCN)CC2)n[nH]1.Cl.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone;hydrochloride?
The InChIKey is AFTZWPWNQPZJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2.ClH/c1-16(2,3)14-11-13(18-19-14)15(21)20-8-5-12(6-9-20)22-10-4-7-17;/h11-12H,4-10,17H2,1-3H3,(H,18,19);1H.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone;hydrochloride?
[4-(3-aminopropoxy)piperidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone;hydrochloride has a molecular weight of 344.89 g/mol, XLogP of 2.10, 5 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]-(5-tert-butyl-1H-pyrazol-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119664151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).