[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride

C18H23ClFN3O — CID 119472333

IUPAC[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCc1cc(C(=O)N2CCNCC2C)c(C)n1-c1ccc(F)cc1.Cl
InChIInChI=1S/C18H22FN3O.ClH/c1-12-10-17(18(23)21-9-8-20-11-13(21)2)14(3)22(12)16-6-4-15(19)5-7-16;/h4-7,10,13,20H,8-9,11H2,1-3H3;1H
InChIKeyMCGNWDUXRNRDEN-UHFFFAOYSA-N
MW351.85 g/mol
LogP3.09
Rot. Bonds2

About [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride

[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119472333) has the molecular formula C18H23ClFN3O and a molecular weight of 351.85 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119472333
Molecular FormulaC18H23ClFN3O
Molecular Weight351.85 g/mol
Exact Mass351.15
IUPAC Name[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCc1cc(C(=O)N2CCNCC2C)c(C)n1-c1ccc(F)cc1.Cl
InChIInChI=1S/C18H22FN3O.ClH/c1-12-10-17(18(23)21-9-8-20-11-13(21)2)14(3)22(12)16-6-4-15(19)5-7-16;/h4-7,10,13,20H,8-9,11H2,1-3H3;1H
InChIKeyMCGNWDUXRNRDEN-UHFFFAOYSA-N
XLogP3.09
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.85
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(5-fluoro-2-methylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 63047401
(2-fluoro-4-methylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472703
(2,5-difluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705670
1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119417104
(5-chloro-2-fluorophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472374
(2-bromo-5-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82756036
(2-bromo-5-methylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82755048
(2,5-dimethylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82704843
(5-methyl-1,2-diphenylpyrrol-3-yl)-[(2R)-2-methylpiperazin-1-yl]methanone;phenylmethanamine;dihydrochloride
CID 68665304
(3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone;hydrochloride
CID 68757495
(5-methyl-1-phenylpyrazol-4-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472417
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119633332

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride (CID 119472333) is [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride is Cc1cc(C(=O)N2CCNCC2C)c(C)n1-c1ccc(F)cc1.Cl.
What is the InChIKey of [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is MCGNWDUXRNRDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O.ClH/c1-12-10-17(18(23)21-9-8-20-11-13(21)2)14(3)22(12)16-6-4-15(19)5-7-16;/h4-7,10,13,20H,8-9,11H2,1-3H3;1H.
What are the key properties of [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride?
[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 351.85 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119472333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).