1-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-N-butyl-6-methylpiperidine-3-carboxamide

C18H29BrN4O2 — CID 56567002

IUPAC1-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-N-butyl-6-methylpiperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCC(C)N(C(=O)c2n[nH]c(C(C)C)c2Br)C1
InChIInChI=1S/C18H29BrN4O2/c1-5-6-9-20-17(24)13-8-7-12(4)23(10-13)18(25)16-14(19)15(11(2)3)21-22-16/h11-13H,5-10H2,1-4H3,(H,20,24)(H,21,22)
InChIKeyXHFZKNCEYNLKAD-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.45
Rot. Bonds6

About 1-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-N-butyl-6-methylpiperidine-3-carboxamide

1-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-N-butyl-6-methylpiperidine-3-carboxamide (PubChem CID 56567002) has the molecular formula C18H29BrN4O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 1-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-N-butyl-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-N-butyl-6-methylpiperidine-3-carboxamide
PubChem CID56567002
Molecular FormulaC18H29BrN4O2
Molecular Weight413.36 g/mol
Exact Mass412.15
IUPAC Name1-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-N-butyl-6-methylpiperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCC(C)N(C(=O)c2n[nH]c(C(C)C)c2Br)C1
InChIInChI=1S/C18H29BrN4O2/c1-5-6-9-20-17(24)13-8-7-12(4)23(10-13)18(25)16-14(19)15(11(2)3)21-22-16/h11-13H,5-10H2,1-4H3,(H,20,24)(H,21,22)
InChIKeyXHFZKNCEYNLKAD-UHFFFAOYSA-N
XLogP3.45
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-N-butyl-6-methylpiperidine-3-carboxamide?
The IUPAC name of 1-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-N-butyl-6-methylpiperidine-3-carboxamide (CID 56567002) is 1-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-N-butyl-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-N-butyl-6-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-N-butyl-6-methylpiperidine-3-carboxamide is CCCCNC(=O)C1CCC(C)N(C(=O)c2n[nH]c(C(C)C)c2Br)C1.
What is the InChIKey of 1-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-N-butyl-6-methylpiperidine-3-carboxamide?
The InChIKey is XHFZKNCEYNLKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O2/c1-5-6-9-20-17(24)13-8-7-12(4)23(10-13)18(25)16-14(19)15(11(2)3)21-22-16/h11-13H,5-10H2,1-4H3,(H,20,24)(H,21,22).
What are the key properties of 1-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-N-butyl-6-methylpiperidine-3-carboxamide?
1-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-N-butyl-6-methylpiperidine-3-carboxamide has a molecular weight of 413.36 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-N-butyl-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 56567002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).