5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C23H22F3N7O2 — CID 67377915

IUPAC5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCNCC2)c1
InChIInChI=1S/C23H22F3N7O2/c1-15-12-19(22-29-21(31-35-22)17-2-4-18(5-3-17)34-23(24,25)26)30-33(15)14-16-6-7-28-20(13-16)32-10-8-27-9-11-32/h2-7,12-13,27H,8-11,14H2,1H3
InChIKeyCJNDBDICOGIOQW-UHFFFAOYSA-N
MW485.47 g/mol
LogP3.66
Rot. Bonds6

About 5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 67377915) has the molecular formula C23H22F3N7O2 and a molecular weight of 485.47 g/mol. Its IUPAC name is 5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID67377915
Molecular FormulaC23H22F3N7O2
Molecular Weight485.47 g/mol
Exact Mass485.18
IUPAC Name5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCNCC2)c1
InChIInChI=1S/C23H22F3N7O2/c1-15-12-19(22-29-21(31-35-22)17-2-4-18(5-3-17)34-23(24,25)26)30-33(15)14-16-6-7-28-20(13-16)32-10-8-27-9-11-32/h2-7,12-13,27H,8-11,14H2,1H3
InChIKeyCJNDBDICOGIOQW-UHFFFAOYSA-N
XLogP3.66
TPSA94.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 67377915) is 5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCNCC2)c1.
What is the InChIKey of 5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is CJNDBDICOGIOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O2/c1-15-12-19(22-29-21(31-35-22)17-2-4-18(5-3-17)34-23(24,25)26)30-33(15)14-16-6-7-28-20(13-16)32-10-8-27-9-11-32/h2-7,12-13,27H,8-11,14H2,1H3.
What are the key properties of 5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 485.47 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 67377915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).