5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

C17H19ClFN5O — CID 137154559

IUPAC5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(-c2c[nH]cc2-c2ccc(F)cc2)n1.Cl
InChIInChI=1S/C17H18FN5O.ClH/c1-23-7-6-19-10-15(23)16-21-17(24-22-16)14-9-20-8-13(14)11-2-4-12(18)5-3-11;/h2-5,8-9,15,19-20H,6-7,10H2,1H3;1H
InChIKeyOQKKGLRWVAKQMF-UHFFFAOYSA-N
MW363.82 g/mol
LogP2.87
Rot. Bonds3

About 5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 137154559) has the molecular formula C17H19ClFN5O and a molecular weight of 363.82 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID137154559
Molecular FormulaC17H19ClFN5O
Molecular Weight363.82 g/mol
Exact Mass363.13
IUPAC Name5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(-c2c[nH]cc2-c2ccc(F)cc2)n1.Cl
InChIInChI=1S/C17H18FN5O.ClH/c1-23-7-6-19-10-15(23)16-21-17(24-22-16)14-9-20-8-13(14)11-2-4-12(18)5-3-11;/h2-5,8-9,15,19-20H,6-7,10H2,1H3;1H
InChIKeyOQKKGLRWVAKQMF-UHFFFAOYSA-N
XLogP2.87
TPSA69.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-difluorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956485
5-[4-(5-chlorothiophen-2-yl)-1H-pyrrol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 137154562
5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957632
5-(4-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957626
3-(1-methylpiperazin-2-yl)-5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazole;hydrochloride
CID 120960436
5-(4-bromo-2-fluorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959492
5-(5-methylfuran-2-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957485
5-(2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959013
3-(1-methylpiperazin-2-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120960614
3-(1-methylpiperazin-2-yl)-5-(2-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120957007
5-(2-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960657
3-(1-methylpiperazin-2-yl)-5-(4-propylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120957261

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 137154559) is 5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is CN1CCNCC1c1noc(-c2c[nH]cc2-c2ccc(F)cc2)n1.Cl.
What is the InChIKey of 5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is OQKKGLRWVAKQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O.ClH/c1-23-7-6-19-10-15(23)16-21-17(24-22-16)14-9-20-8-13(14)11-2-4-12(18)5-3-11;/h2-5,8-9,15,19-20H,6-7,10H2,1H3;1H.
What are the key properties of 5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 363.82 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 137154559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).