3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride

C17H18ClF2N5O3 — CID 120835674

IUPAC3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCOc1cc(-c2noc(-c3cc(C4CCNC4)[nH]n3)n2)ccc1OC(F)F.Cl
InChIInChI=1S/C17H17F2N5O3.ClH/c1-25-14-6-9(2-3-13(14)26-17(18)19)15-21-16(27-24-15)12-7-11(22-23-12)10-4-5-20-8-10;/h2-3,6-7,10,17,20H,4-5,8H2,1H3,(H,22,23);1H
InChIKeyOIYRLABDPADCLF-UHFFFAOYSA-N
MW413.81 g/mol
LogP3.24
Rot. Bonds6

About 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride

3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120835674) has the molecular formula C17H18ClF2N5O3 and a molecular weight of 413.81 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120835674
Molecular FormulaC17H18ClF2N5O3
Molecular Weight413.81 g/mol
Exact Mass413.11
IUPAC Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCOc1cc(-c2noc(-c3cc(C4CCNC4)[nH]n3)n2)ccc1OC(F)F.Cl
InChIInChI=1S/C17H17F2N5O3.ClH/c1-25-14-6-9(2-3-13(14)26-17(18)19)15-21-16(27-24-15)12-7-11(22-23-12)10-4-5-20-8-10;/h2-3,6-7,10,17,20H,4-5,8H2,1H3,(H,22,23);1H
InChIKeyOIYRLABDPADCLF-UHFFFAOYSA-N
XLogP3.24
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.81
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-methoxyphenyl)-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride
CID 120835553
5-(5-cyclopropyl-1H-pyrazol-3-yl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 42585033
5-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326293
5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-3-thiophen-2-yl-1,2,4-oxadiazole;hydrochloride
CID 120835622
3-[3-(piperidin-1-ylmethyl)phenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride
CID 120839400
3-tert-butyl-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole
CID 120837596
3-(3,4-dimethoxyphenyl)-5-piperidin-3-yl-1,2,4-oxadiazole
CID 43625533
3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 120835627
3-[(3-methoxyphenyl)methoxymethyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride
CID 120838978
5-(5-pyrrolidin-2-yl-1H-pyrazol-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 167807819
N-[2-[5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide;hydrochloride
CID 120834554
3-(4-fluoro-3-methoxyphenyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 82626483

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride (CID 120835674) is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride is COc1cc(-c2noc(-c3cc(C4CCNC4)[nH]n3)n2)ccc1OC(F)F.Cl.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is OIYRLABDPADCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O3.ClH/c1-25-14-6-9(2-3-13(14)26-17(18)19)15-21-16(27-24-15)12-7-11(22-23-12)10-4-5-20-8-10;/h2-3,6-7,10,17,20H,4-5,8H2,1H3,(H,22,23);1H.
What are the key properties of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride?
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 413.81 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120835674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).