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

C19H13ClF3N5O2 — CID 58538741

IUPAC3-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(-c3ccc(OC(F)(F)F)cc3)n2)nn1Cc1ccc(Cl)nc1
InChIInChI=1S/C19H13ClF3N5O2/c1-11-8-15(26-28(11)10-12-2-7-16(20)24-9-12)17-25-18(30-27-17)13-3-5-14(6-4-13)29-19(21,22)23/h2-9H,10H2,1H3
InChIKeyNWJWQAPHJNPZNH-UHFFFAOYSA-N
MW435.79 g/mol
LogP4.90
Rot. Bonds5

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

3-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 58538741) has the molecular formula C19H13ClF3N5O2 and a molecular weight of 435.79 g/mol. Its IUPAC name is 3-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID58538741
Molecular FormulaC19H13ClF3N5O2
Molecular Weight435.79 g/mol
Exact Mass435.07
IUPAC Name3-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(-c3ccc(OC(F)(F)F)cc3)n2)nn1Cc1ccc(Cl)nc1
InChIInChI=1S/C19H13ClF3N5O2/c1-11-8-15(26-28(11)10-12-2-7-16(20)24-9-12)17-25-18(30-27-17)13-3-5-14(6-4-13)29-19(21,22)23/h2-9H,10H2,1H3
InChIKeyNWJWQAPHJNPZNH-UHFFFAOYSA-N
XLogP4.90
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.79
LogP ≤ 54.90
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 3-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 58538741) is 3-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is Cc1cc(-c2noc(-c3ccc(OC(F)(F)F)cc3)n2)nn1Cc1ccc(Cl)nc1.
What is the InChIKey of 3-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is NWJWQAPHJNPZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5O2/c1-11-8-15(26-28(11)10-12-2-7-16(20)24-9-12)17-25-18(30-27-17)13-3-5-14(6-4-13)29-19(21,22)23/h2-9H,10H2,1H3.
What are the key properties of 3-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
3-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 435.79 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 58538741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).