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

C23H21ClFN5O2 — CID 58538571

IUPAC5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(C4(F)CCOCC4)cc3)no2)nn1Cc1ccc(Cl)nc1
InChIInChI=1S/C23H21ClFN5O2/c1-15-12-19(28-30(15)14-16-2-7-20(24)26-13-16)22-27-21(29-32-22)17-3-5-18(6-4-17)23(25)8-10-31-11-9-23/h2-7,12-13H,8-11,14H2,1H3
InChIKeyBTVVPSAYPRBESL-UHFFFAOYSA-N
MW453.91 g/mol
LogP4.98
Rot. Bonds5

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

5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole (PubChem CID 58538571) has the molecular formula C23H21ClFN5O2 and a molecular weight of 453.91 g/mol. Its IUPAC name is 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole
PubChem CID58538571
Molecular FormulaC23H21ClFN5O2
Molecular Weight453.91 g/mol
Exact Mass453.14
IUPAC Name5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(C4(F)CCOCC4)cc3)no2)nn1Cc1ccc(Cl)nc1
InChIInChI=1S/C23H21ClFN5O2/c1-15-12-19(28-30(15)14-16-2-7-20(24)26-13-16)22-27-21(29-32-22)17-3-5-18(6-4-17)23(25)8-10-31-11-9-23/h2-7,12-13H,8-11,14H2,1H3
InChIKeyBTVVPSAYPRBESL-UHFFFAOYSA-N
XLogP4.98
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole (CID 58538571) is 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole is Cc1cc(-c2nc(-c3ccc(C4(F)CCOCC4)cc3)no2)nn1Cc1ccc(Cl)nc1.
What is the InChIKey of 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole?
The InChIKey is BTVVPSAYPRBESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O2/c1-15-12-19(28-30(15)14-16-2-7-20(24)26-13-16)22-27-21(29-32-22)17-3-5-18(6-4-17)23(25)8-10-31-11-9-23/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole?
5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole has a molecular weight of 453.91 g/mol, XLogP of 4.98, 5 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-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 58538571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).