ethyl 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylate

C20H16FN3O4 — CID 56926007

IUPACethyl 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H16FN3O4/c1-2-27-20(26)16-10-17(24(23-16)14-6-4-13(21)5-7-14)12-3-8-18-15(9-12)22-19(25)11-28-18/h3-10H,2,11H2,1H3,(H,22,25)
InChIKeyVZWCGOFTHIMHHS-UHFFFAOYSA-N
MW381.36 g/mol
LogP3.19
Rot. Bonds4

About ethyl 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylate

ethyl 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylate (PubChem CID 56926007) has the molecular formula C20H16FN3O4 and a molecular weight of 381.36 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylate
PubChem CID56926007
Molecular FormulaC20H16FN3O4
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Nameethyl 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H16FN3O4/c1-2-27-20(26)16-10-17(24(23-16)14-6-4-13(21)5-7-14)12-3-8-18-15(9-12)22-19(25)11-28-18/h3-10H,2,11H2,1H3,(H,22,25)
InChIKeyVZWCGOFTHIMHHS-UHFFFAOYSA-N
XLogP3.19
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylate (CID 56926007) is ethyl 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylate?
The InChIKey is VZWCGOFTHIMHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4/c1-2-27-20(26)16-10-17(24(23-16)14-6-4-13(21)5-7-14)12-3-8-18-15(9-12)22-19(25)11-28-18/h3-10H,2,11H2,1H3,(H,22,25).
What are the key properties of ethyl 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylate?
ethyl 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylate has a molecular weight of 381.36 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 56926007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).