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

C12H18BrN3O2 — CID 47403669

IUPAC(4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-ethoxypiperidin-1-yl)methanone
SMILESCCOC1CCCN(C(=O)c2n[nH]c(C)c2Br)C1
InChIInChI=1S/C12H18BrN3O2/c1-3-18-9-5-4-6-16(7-9)12(17)11-10(13)8(2)14-15-11/h9H,3-7H2,1-2H3,(H,14,15)
InChIKeyMSGBSWDFZLYPJS-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.12
Rot. Bonds3

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

(4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-ethoxypiperidin-1-yl)methanone (PubChem CID 47403669) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is (4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-ethoxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-ethoxypiperidin-1-yl)methanone
PubChem CID47403669
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name(4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-ethoxypiperidin-1-yl)methanone
SMILESCCOC1CCCN(C(=O)c2n[nH]c(C)c2Br)C1
InChIInChI=1S/C12H18BrN3O2/c1-3-18-9-5-4-6-16(7-9)12(17)11-10(13)8(2)14-15-11/h9H,3-7H2,1-2H3,(H,14,15)
InChIKeyMSGBSWDFZLYPJS-UHFFFAOYSA-N
XLogP2.12
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.12
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-ethoxypiperidin-1-yl)methanone?
The IUPAC name of (4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-ethoxypiperidin-1-yl)methanone (CID 47403669) is (4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-ethoxypiperidin-1-yl)methanone.
What is the SMILES notation for (4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-ethoxypiperidin-1-yl)methanone?
The canonical SMILES for (4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-ethoxypiperidin-1-yl)methanone is CCOC1CCCN(C(=O)c2n[nH]c(C)c2Br)C1.
What is the InChIKey of (4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-ethoxypiperidin-1-yl)methanone?
The InChIKey is MSGBSWDFZLYPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-3-18-9-5-4-6-16(7-9)12(17)11-10(13)8(2)14-15-11/h9H,3-7H2,1-2H3,(H,14,15).
What are the key properties of (4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-ethoxypiperidin-1-yl)methanone?
(4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-ethoxypiperidin-1-yl)methanone has a molecular weight of 316.20 g/mol, XLogP of 2.12, 3 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-ethoxypiperidin-1-yl)methanone is sourced from PubChem (CID 47403669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).