(4-bromo-1-ethylpyrrol-2-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone

C17H19BrFN3O — CID 120735953

IUPAC(4-bromo-1-ethylpyrrol-2-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone
SMILESCCn1cc(Br)cc1C(=O)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C17H19BrFN3O/c1-2-21-11-13(18)9-15(21)17(23)22-7-6-20-10-16(22)12-4-3-5-14(19)8-12/h3-5,8-9,11,16,20H,2,6-7,10H2,1H3
InChIKeyHKTRXCKUYSXRGP-UHFFFAOYSA-N
MW380.26 g/mol
LogP3.20
Rot. Bonds3

About (4-bromo-1-ethylpyrrol-2-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone

(4-bromo-1-ethylpyrrol-2-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 120735953) has the molecular formula C17H19BrFN3O and a molecular weight of 380.26 g/mol. Its IUPAC name is (4-bromo-1-ethylpyrrol-2-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1-ethylpyrrol-2-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone
PubChem CID120735953
Molecular FormulaC17H19BrFN3O
Molecular Weight380.26 g/mol
Exact Mass379.07
IUPAC Name(4-bromo-1-ethylpyrrol-2-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone
SMILESCCn1cc(Br)cc1C(=O)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C17H19BrFN3O/c1-2-21-11-13(18)9-15(21)17(23)22-7-6-20-10-16(22)12-4-3-5-14(19)8-12/h3-5,8-9,11,16,20H,2,6-7,10H2,1H3
InChIKeyHKTRXCKUYSXRGP-UHFFFAOYSA-N
XLogP3.20
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylsulfonyl-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120736236
1-[4-[2-(3-fluorophenyl)piperazine-1-carbonyl]phenyl]propan-1-one;hydrochloride
CID 120736893
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 120737442
(2,5-dimethylpyrazol-3-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120736000
(3-ethylthiophen-2-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120736289
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone;hydrochloride
CID 120737441
[4-(4-ethylpiperazin-1-yl)phenyl]-[2-(3-fluorophenyl)piperazin-1-yl]methanone
CID 120737828
(5-bromofuran-3-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone
CID 120736646
(5-bromothiophen-3-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120737625
N,N-diethyl-4-[2-(3-fluorophenyl)piperazine-1-carbonyl]benzamide;hydrochloride
CID 120736229
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 120737064
3-ethyl-1-[2-(3-fluorophenyl)piperazin-1-yl]pentan-1-one
CID 120736504

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-ethylpyrrol-2-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-1-ethylpyrrol-2-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone (CID 120735953) is (4-bromo-1-ethylpyrrol-2-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1-ethylpyrrol-2-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-1-ethylpyrrol-2-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone is CCn1cc(Br)cc1C(=O)N1CCNCC1c1cccc(F)c1.
What is the InChIKey of (4-bromo-1-ethylpyrrol-2-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is HKTRXCKUYSXRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN3O/c1-2-21-11-13(18)9-15(21)17(23)22-7-6-20-10-16(22)12-4-3-5-14(19)8-12/h3-5,8-9,11,16,20H,2,6-7,10H2,1H3.
What are the key properties of (4-bromo-1-ethylpyrrol-2-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone?
(4-bromo-1-ethylpyrrol-2-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 380.26 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-ethylpyrrol-2-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 120735953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).