5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazole

C19H14ClF2N5O2 — CID 58538667

IUPAC5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(OC(F)F)cc3)no2)nn1Cc1ccc(Cl)nc1
InChIInChI=1S/C19H14ClF2N5O2/c1-11-8-15(25-27(11)10-12-2-7-16(20)23-9-12)18-24-17(26-29-18)13-3-5-14(6-4-13)28-19(21)22/h2-9,19H,10H2,1H3
InChIKeyOAWFVMNRSBFOMJ-UHFFFAOYSA-N
MW417.80 g/mol
LogP4.61
Rot. Bonds6

About 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazole

5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 58538667) has the molecular formula C19H14ClF2N5O2 and a molecular weight of 417.80 g/mol. Its IUPAC name is 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID58538667
Molecular FormulaC19H14ClF2N5O2
Molecular Weight417.80 g/mol
Exact Mass417.08
IUPAC Name5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(OC(F)F)cc3)no2)nn1Cc1ccc(Cl)nc1
InChIInChI=1S/C19H14ClF2N5O2/c1-11-8-15(25-27(11)10-12-2-7-16(20)23-9-12)18-24-17(26-29-18)13-3-5-14(6-4-13)28-19(21)22/h2-9,19H,10H2,1H3
InChIKeyOAWFVMNRSBFOMJ-UHFFFAOYSA-N
XLogP4.61
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.80
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 58538667) is 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazole is Cc1cc(-c2nc(-c3ccc(OC(F)F)cc3)no2)nn1Cc1ccc(Cl)nc1.
What is the InChIKey of 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is OAWFVMNRSBFOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N5O2/c1-11-8-15(25-27(11)10-12-2-7-16(20)23-9-12)18-24-17(26-29-18)13-3-5-14(6-4-13)28-19(21)22/h2-9,19H,10H2,1H3.
What are the key properties of 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 417.80 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 58538667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).