diethyl 3-(4-chloro-6-methyl-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate

C25H21ClN2O6 — CID 71739716

IUPACdiethyl 3-(4-chloro-6-methyl-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2c(Cl)c3cc(C)ccc3oc2=O)nn(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C25H21ClN2O6/c1-4-32-23(29)19-21(18-20(26)16-13-14(3)11-12-17(16)34-24(18)30)27-28(15-9-7-6-8-10-15)22(19)25(31)33-5-2/h6-13H,4-5H2,1-3H3
InChIKeyTZEBPUZMDIWSBA-UHFFFAOYSA-N
MW480.90 g/mol
LogP4.96
Rot. Bonds6

About diethyl 3-(4-chloro-6-methyl-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate

diethyl 3-(4-chloro-6-methyl-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 71739716) has the molecular formula C25H21ClN2O6 and a molecular weight of 480.90 g/mol. Its IUPAC name is diethyl 3-(4-chloro-6-methyl-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(4-chloro-6-methyl-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID71739716
Molecular FormulaC25H21ClN2O6
Molecular Weight480.90 g/mol
Exact Mass480.11
IUPAC Namediethyl 3-(4-chloro-6-methyl-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2c(Cl)c3cc(C)ccc3oc2=O)nn(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C25H21ClN2O6/c1-4-32-23(29)19-21(18-20(26)16-13-14(3)11-12-17(16)34-24(18)30)27-28(15-9-7-6-8-10-15)22(19)25(31)33-5-2/h6-13H,4-5H2,1-3H3
InChIKeyTZEBPUZMDIWSBA-UHFFFAOYSA-N
XLogP4.96
TPSA100.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.90
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-(4-chloro-6-methyl-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of diethyl 3-(4-chloro-6-methyl-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate (CID 71739716) is diethyl 3-(4-chloro-6-methyl-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 3-(4-chloro-6-methyl-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 3-(4-chloro-6-methyl-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate is CCOC(=O)c1c(-c2c(Cl)c3cc(C)ccc3oc2=O)nn(-c2ccccc2)c1C(=O)OCC.
What is the InChIKey of diethyl 3-(4-chloro-6-methyl-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is TZEBPUZMDIWSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O6/c1-4-32-23(29)19-21(18-20(26)16-13-14(3)11-12-17(16)34-24(18)30)27-28(15-9-7-6-8-10-15)22(19)25(31)33-5-2/h6-13H,4-5H2,1-3H3.
What are the key properties of diethyl 3-(4-chloro-6-methyl-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate?
diethyl 3-(4-chloro-6-methyl-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 480.90 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(4-chloro-6-methyl-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 71739716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).