ethyl 3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate

C21H20N4O3 — CID 23724281

IUPACethyl 3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1
InChIInChI=1S/C21H20N4O3/c1-2-27-21(26)20-12-18(15-7-4-3-5-8-15)23-25(20)14-17-11-19(24-28-17)16-9-6-10-22-13-16/h3-10,12-13,17H,2,11,14H2,1H3
InChIKeyMCLFFVLZWYCOAG-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.32
Rot. Bonds6

About ethyl 3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate

ethyl 3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate (PubChem CID 23724281) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is ethyl 3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate
PubChem CID23724281
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Nameethyl 3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1
InChIInChI=1S/C21H20N4O3/c1-2-27-21(26)20-12-18(15-7-4-3-5-8-15)23-25(20)14-17-11-19(24-28-17)16-9-6-10-22-13-16/h3-10,12-13,17H,2,11,14H2,1H3
InChIKeyMCLFFVLZWYCOAG-UHFFFAOYSA-N
XLogP3.32
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate (CID 23724281) is ethyl 3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1.
What is the InChIKey of ethyl 3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate?
The InChIKey is MCLFFVLZWYCOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-2-27-21(26)20-12-18(15-7-4-3-5-8-15)23-25(20)14-17-11-19(24-28-17)16-9-6-10-22-13-16/h3-10,12-13,17H,2,11,14H2,1H3.
What are the key properties of ethyl 3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate?
ethyl 3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate has a molecular weight of 376.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate is sourced from PubChem (CID 23724281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).