2-[(2-chloro-6-fluorophenyl)methyl]-5-(7-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)-1,3,4-oxadiazole

C20H18ClFN6O — CID 121319197

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-5-(7-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)-1,3,4-oxadiazole
SMILESFc1cccc(Cl)c1Cc1nnc(-c2cnn3c(C4CCNCC4)ccnc23)o1
InChIInChI=1S/C20H18ClFN6O/c21-15-2-1-3-16(22)13(15)10-18-26-27-20(29-18)14-11-25-28-17(6-9-24-19(14)28)12-4-7-23-8-5-12/h1-3,6,9,11-12,23H,4-5,7-8,10H2
InChIKeyRAJYIRZWUNJOKF-UHFFFAOYSA-N
MW412.86 g/mol
LogP3.63
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methyl]-5-(7-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)-1,3,4-oxadiazole

2-[(2-chloro-6-fluorophenyl)methyl]-5-(7-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)-1,3,4-oxadiazole (PubChem CID 121319197) has the molecular formula C20H18ClFN6O and a molecular weight of 412.86 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-5-(7-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-5-(7-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)-1,3,4-oxadiazole
PubChem CID121319197
Molecular FormulaC20H18ClFN6O
Molecular Weight412.86 g/mol
Exact Mass412.12
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-5-(7-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)-1,3,4-oxadiazole
SMILESFc1cccc(Cl)c1Cc1nnc(-c2cnn3c(C4CCNCC4)ccnc23)o1
InChIInChI=1S/C20H18ClFN6O/c21-15-2-1-3-16(22)13(15)10-18-26-27-20(29-18)14-11-25-28-17(6-9-24-19(14)28)12-4-7-23-8-5-12/h1-3,6,9,11-12,23H,4-5,7-8,10H2
InChIKeyRAJYIRZWUNJOKF-UHFFFAOYSA-N
XLogP3.63
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidine-4,6-diamine
CID 118981866
6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4192112
5-chloro-6-(2-chloro-4-fluorophenyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-N-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 57977400
N-[1-(4-chloro-2-fluorophenyl)-3-piperidin-4-ylpyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90272212
3-[5-(2,6-Dichloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 118110272
5-(3-Chloro-2-fluorophenyl)-3-(7-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazole
CID 121319361
(R)-2-(5-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-5-(piperidin-4-yl)-1,3,4-oxadiazole
CID 121395278
2-[5-[2-(2,5-Difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-piperidin-4-yl-1,3,4-oxadiazole
CID 121395280
3-[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018644
3-[5-(2,6-Dichloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 138620323
3-[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-(1-methylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 139333529
5-chloro-6-(2-chloro-4-fluorophenyl)-N-(3-methylbutan-2-yl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 140493708

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-5-(7-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-5-(7-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)-1,3,4-oxadiazole (CID 121319197) is 2-[(2-chloro-6-fluorophenyl)methyl]-5-(7-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-5-(7-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-5-(7-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)-1,3,4-oxadiazole is Fc1cccc(Cl)c1Cc1nnc(-c2cnn3c(C4CCNCC4)ccnc23)o1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-5-(7-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)-1,3,4-oxadiazole?
The InChIKey is RAJYIRZWUNJOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN6O/c21-15-2-1-3-16(22)13(15)10-18-26-27-20(29-18)14-11-25-28-17(6-9-24-19(14)28)12-4-7-23-8-5-12/h1-3,6,9,11-12,23H,4-5,7-8,10H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-5-(7-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)-1,3,4-oxadiazole?
2-[(2-chloro-6-fluorophenyl)methyl]-5-(7-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)-1,3,4-oxadiazole has a molecular weight of 412.86 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-5-(7-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 121319197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).