2-(5-bromo-3-pyridinyl)-1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]ethanone

C20H20BrN3O2 — CID 3728542

IUPAC2-(5-bromo-3-pyridinyl)-1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]ethanone
SMILESO=C(Cc1cncc(Br)c1)N1CCCN1C(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C20H20BrN3O2/c21-17-11-15(13-22-14-17)12-18(25)23-9-4-10-24(23)19(26)20(7-8-20)16-5-2-1-3-6-16/h1-3,5-6,11,13-14H,4,7-10,12H2
InChIKeyUIESSZWCGPJGCD-UHFFFAOYSA-N
MW414.30 g/mol
LogP3.09
Rot. Bonds4

About 2-(5-bromo-3-pyridinyl)-1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]ethanone

2-(5-bromo-3-pyridinyl)-1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]ethanone (PubChem CID 3728542) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)-1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-bromo-3-pyridinyl)-1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]ethanone
PubChem CID3728542
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name2-(5-bromo-3-pyridinyl)-1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]ethanone
SMILESO=C(Cc1cncc(Br)c1)N1CCCN1C(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C20H20BrN3O2/c21-17-11-15(13-22-14-17)12-18(25)23-9-4-10-24(23)19(26)20(7-8-20)16-5-2-1-3-6-16/h1-3,5-6,11,13-14H,4,7-10,12H2
InChIKeyUIESSZWCGPJGCD-UHFFFAOYSA-N
XLogP3.09
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)-1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]ethanone?
The IUPAC name of 2-(5-bromo-3-pyridinyl)-1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]ethanone (CID 3728542) is 2-(5-bromo-3-pyridinyl)-1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]ethanone.
What is the SMILES notation for 2-(5-bromo-3-pyridinyl)-1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]ethanone?
The canonical SMILES for 2-(5-bromo-3-pyridinyl)-1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]ethanone is O=C(Cc1cncc(Br)c1)N1CCCN1C(=O)C1(c2ccccc2)CC1.
What is the InChIKey of 2-(5-bromo-3-pyridinyl)-1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]ethanone?
The InChIKey is UIESSZWCGPJGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c21-17-11-15(13-22-14-17)12-18(25)23-9-4-10-24(23)19(26)20(7-8-20)16-5-2-1-3-6-16/h1-3,5-6,11,13-14H,4,7-10,12H2.
What are the key properties of 2-(5-bromo-3-pyridinyl)-1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]ethanone?
2-(5-bromo-3-pyridinyl)-1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]ethanone has a molecular weight of 414.30 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-pyridinyl)-1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]ethanone is sourced from PubChem (CID 3728542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).