2-[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole

C18H11F6N5O3 — CID 17022457

IUPAC2-[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(-c3cc4nc(C(F)F)cc(C(F)F)n4n3)o2)ccc1OC(F)F
InChIInChI=1S/C18H11F6N5O3/c1-30-12-4-7(2-3-11(12)31-18(23)24)16-26-27-17(32-16)9-6-13-25-8(14(19)20)5-10(15(21)22)29(13)28-9/h2-6,14-15,18H,1H3
InChIKeyKSUXUGSUXAVMHJ-UHFFFAOYSA-N
MW459.31 g/mol
LogP4.93
Rot. Bonds7

About 2-[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole

2-[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole (PubChem CID 17022457) has the molecular formula C18H11F6N5O3 and a molecular weight of 459.31 g/mol. Its IUPAC name is 2-[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole
PubChem CID17022457
Molecular FormulaC18H11F6N5O3
Molecular Weight459.31 g/mol
Exact Mass459.08
IUPAC Name2-[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(-c3cc4nc(C(F)F)cc(C(F)F)n4n3)o2)ccc1OC(F)F
InChIInChI=1S/C18H11F6N5O3/c1-30-12-4-7(2-3-11(12)31-18(23)24)16-26-27-17(32-16)9-6-13-25-8(14(19)20)5-10(15(21)22)29(13)28-9/h2-6,14-15,18H,1H3
InChIKeyKSUXUGSUXAVMHJ-UHFFFAOYSA-N
XLogP4.93
TPSA87.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.31
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-phenyl-1,3,4-oxadiazole
CID 19582877
2-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[1-(difluoromethyl)pyrazol-3-yl]-1,3,4-oxadiazole
CID 19552582
2-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 19554615
2-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(2-fluorophenyl)-1,3,4-oxadiazole
CID 19554513
5-[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326281
2-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 19550804
2-[4-(difluoromethoxy)phenyl]-5-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-1,3,4-oxadiazole
CID 19581957
5-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326293
2-(3,4-dimethoxyphenyl)-5-iodo-1,3,4-oxadiazole
CID 114771479
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449221
1-[4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid
CID 19621456
2-[(3,4-diethoxyphenyl)methyl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole
CID 19542580

Frequently Asked Questions

What is the IUPAC name of 2-[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole (CID 17022457) is 2-[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole is COc1cc(-c2nnc(-c3cc4nc(C(F)F)cc(C(F)F)n4n3)o2)ccc1OC(F)F.
What is the InChIKey of 2-[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole?
The InChIKey is KSUXUGSUXAVMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N5O3/c1-30-12-4-7(2-3-11(12)31-18(23)24)16-26-27-17(32-16)9-6-13-25-8(14(19)20)5-10(15(21)22)29(13)28-9/h2-6,14-15,18H,1H3.
What are the key properties of 2-[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole?
2-[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole has a molecular weight of 459.31 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 17022457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).