(4-bromo-1-cyclopropylpyrrol-2-yl)-(2-methylpiperazin-1-yl)methanone

C13H18BrN3O — CID 62674187

IUPAC(4-bromo-1-cyclopropylpyrrol-2-yl)-(2-methylpiperazin-1-yl)methanone
SMILESCC1CNCCN1C(=O)c1cc(Br)cn1C1CC1
InChIInChI=1S/C13H18BrN3O/c1-9-7-15-4-5-16(9)13(18)12-6-10(14)8-17(12)11-2-3-11/h6,8-9,11,15H,2-5,7H2,1H3
InChIKeyDKDHUZLCXSGXEN-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.02
Rot. Bonds2

About (4-bromo-1-cyclopropylpyrrol-2-yl)-(2-methylpiperazin-1-yl)methanone

(4-bromo-1-cyclopropylpyrrol-2-yl)-(2-methylpiperazin-1-yl)methanone (PubChem CID 62674187) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is (4-bromo-1-cyclopropylpyrrol-2-yl)-(2-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-cyclopropylpyrrol-2-yl)-(2-methylpiperazin-1-yl)methanone
PubChem CID62674187
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name(4-bromo-1-cyclopropylpyrrol-2-yl)-(2-methylpiperazin-1-yl)methanone
SMILESCC1CNCCN1C(=O)c1cc(Br)cn1C1CC1
InChIInChI=1S/C13H18BrN3O/c1-9-7-15-4-5-16(9)13(18)12-6-10(14)8-17(12)11-2-3-11/h6,8-9,11,15H,2-5,7H2,1H3
InChIKeyDKDHUZLCXSGXEN-UHFFFAOYSA-N
XLogP2.02
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-cyclopropylpyrrol-2-yl)-(2-methylpiperazin-1-yl)methanone?
The IUPAC name of (4-bromo-1-cyclopropylpyrrol-2-yl)-(2-methylpiperazin-1-yl)methanone (CID 62674187) is (4-bromo-1-cyclopropylpyrrol-2-yl)-(2-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-bromo-1-cyclopropylpyrrol-2-yl)-(2-methylpiperazin-1-yl)methanone?
The canonical SMILES for (4-bromo-1-cyclopropylpyrrol-2-yl)-(2-methylpiperazin-1-yl)methanone is CC1CNCCN1C(=O)c1cc(Br)cn1C1CC1.
What is the InChIKey of (4-bromo-1-cyclopropylpyrrol-2-yl)-(2-methylpiperazin-1-yl)methanone?
The InChIKey is DKDHUZLCXSGXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-9-7-15-4-5-16(9)13(18)12-6-10(14)8-17(12)11-2-3-11/h6,8-9,11,15H,2-5,7H2,1H3.
What are the key properties of (4-bromo-1-cyclopropylpyrrol-2-yl)-(2-methylpiperazin-1-yl)methanone?
(4-bromo-1-cyclopropylpyrrol-2-yl)-(2-methylpiperazin-1-yl)methanone has a molecular weight of 312.21 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-cyclopropylpyrrol-2-yl)-(2-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 62674187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).