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

C19H13ClF3N5O2 — CID 46215586

IUPAC5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(Cl)c1
InChIInChI=1S/C19H13ClF3N5O2/c1-11-8-15(26-28(11)10-12-6-7-24-16(20)9-12)18-25-17(27-30-18)13-2-4-14(5-3-13)29-19(21,22)23/h2-9H,10H2,1H3
InChIKeyCLCYIHAARICOOB-UHFFFAOYSA-N
MW435.79 g/mol
LogP4.90
Rot. Bonds5

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

5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 46215586) has the molecular formula C19H13ClF3N5O2 and a molecular weight of 435.79 g/mol. Its IUPAC name is 5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID46215586
Molecular FormulaC19H13ClF3N5O2
Molecular Weight435.79 g/mol
Exact Mass435.07
IUPAC Name5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(Cl)c1
InChIInChI=1S/C19H13ClF3N5O2/c1-11-8-15(26-28(11)10-12-6-7-24-16(20)9-12)18-25-17(27-30-18)13-2-4-14(5-3-13)29-19(21,22)23/h2-9H,10H2,1H3
InChIKeyCLCYIHAARICOOB-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 5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 46215586) is 5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(Cl)c1.
What is the InChIKey of 5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is CLCYIHAARICOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5O2/c1-11-8-15(26-28(11)10-12-6-7-24-16(20)9-12)18-25-17(27-30-18)13-2-4-14(5-3-13)29-19(21,22)23/h2-9H,10H2,1H3.
What are the key properties of 5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[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 5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46215586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).