2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-phenoxyphenyl)-4,5-dihydro-1,3-oxazole

C21H20ClN3O2 — CID 56965081

IUPAC2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-phenoxyphenyl)-4,5-dihydro-1,3-oxazole
SMILESCCc1nn(C)c(C2=NC(c3ccc(Oc4ccccc4)cc3)CO2)c1Cl
InChIInChI=1S/C21H20ClN3O2/c1-3-17-19(22)20(25(2)24-17)21-23-18(13-26-21)14-9-11-16(12-10-14)27-15-7-5-4-6-8-15/h4-12,18H,3,13H2,1-2H3
InChIKeyLJDQRPYYRQCNOL-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.95
Rot. Bonds5

About 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-phenoxyphenyl)-4,5-dihydro-1,3-oxazole

2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-phenoxyphenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 56965081) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-phenoxyphenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-phenoxyphenyl)-4,5-dihydro-1,3-oxazole
PubChem CID56965081
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-phenoxyphenyl)-4,5-dihydro-1,3-oxazole
SMILESCCc1nn(C)c(C2=NC(c3ccc(Oc4ccccc4)cc3)CO2)c1Cl
InChIInChI=1S/C21H20ClN3O2/c1-3-17-19(22)20(25(2)24-17)21-23-18(13-26-21)14-9-11-16(12-10-14)27-15-7-5-4-6-8-15/h4-12,18H,3,13H2,1-2H3
InChIKeyLJDQRPYYRQCNOL-UHFFFAOYSA-N
XLogP4.95
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-phenoxyphenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-phenoxyphenyl)-4,5-dihydro-1,3-oxazole (CID 56965081) is 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-phenoxyphenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-phenoxyphenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-phenoxyphenyl)-4,5-dihydro-1,3-oxazole is CCc1nn(C)c(C2=NC(c3ccc(Oc4ccccc4)cc3)CO2)c1Cl.
What is the InChIKey of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-phenoxyphenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is LJDQRPYYRQCNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-3-17-19(22)20(25(2)24-17)21-23-18(13-26-21)14-9-11-16(12-10-14)27-15-7-5-4-6-8-15/h4-12,18H,3,13H2,1-2H3.
What are the key properties of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-phenoxyphenyl)-4,5-dihydro-1,3-oxazole?
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-phenoxyphenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 381.86 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-phenoxyphenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 56965081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).