(4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-propoxypiperidin-1-yl)methanone

C13H20BrN3O2 — CID 47453390

IUPAC(4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-propoxypiperidin-1-yl)methanone
SMILESCCCOC1CCCN(C(=O)c2n[nH]c(C)c2Br)C1
InChIInChI=1S/C13H20BrN3O2/c1-3-7-19-10-5-4-6-17(8-10)13(18)12-11(14)9(2)15-16-12/h10H,3-8H2,1-2H3,(H,15,16)
InChIKeyLFYVSYWURPXSSQ-UHFFFAOYSA-N
MW330.23 g/mol
LogP2.51
Rot. Bonds4

About (4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-propoxypiperidin-1-yl)methanone

(4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-propoxypiperidin-1-yl)methanone (PubChem CID 47453390) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is (4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-propoxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-propoxypiperidin-1-yl)methanone
PubChem CID47453390
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name(4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-propoxypiperidin-1-yl)methanone
SMILESCCCOC1CCCN(C(=O)c2n[nH]c(C)c2Br)C1
InChIInChI=1S/C13H20BrN3O2/c1-3-7-19-10-5-4-6-17(8-10)13(18)12-11(14)9(2)15-16-12/h10H,3-8H2,1-2H3,(H,15,16)
InChIKeyLFYVSYWURPXSSQ-UHFFFAOYSA-N
XLogP2.51
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-propoxypiperidin-1-yl)methanone?
The IUPAC name of (4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-propoxypiperidin-1-yl)methanone (CID 47453390) is (4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-propoxypiperidin-1-yl)methanone.
What is the SMILES notation for (4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-propoxypiperidin-1-yl)methanone?
The canonical SMILES for (4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-propoxypiperidin-1-yl)methanone is CCCOC1CCCN(C(=O)c2n[nH]c(C)c2Br)C1.
What is the InChIKey of (4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-propoxypiperidin-1-yl)methanone?
The InChIKey is LFYVSYWURPXSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-3-7-19-10-5-4-6-17(8-10)13(18)12-11(14)9(2)15-16-12/h10H,3-8H2,1-2H3,(H,15,16).
What are the key properties of (4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-propoxypiperidin-1-yl)methanone?
(4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-propoxypiperidin-1-yl)methanone has a molecular weight of 330.23 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-propoxypiperidin-1-yl)methanone is sourced from PubChem (CID 47453390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).