ethyl 2-(3,4-dimethyl-6-oxo-1-phenylpyrano[3,2-d]pyrazol-5-yl)acetate

C18H18N2O4 — CID 674767

IUPACethyl 2-(3,4-dimethyl-6-oxo-1-phenylpyrano[3,2-d]pyrazol-5-yl)acetate
SMILESCCOC(=O)Cc1c(C)c2c(C)nn(-c3ccccc3)c2oc1=O
InChIInChI=1S/C18H18N2O4/c1-4-23-15(21)10-14-11(2)16-12(3)19-20(17(16)24-18(14)22)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3
InChIKeyMTNHOOCTRPTNDW-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.70
Rot. Bonds4

About ethyl 2-(3,4-dimethyl-6-oxo-1-phenylpyrano[3,2-d]pyrazol-5-yl)acetate

ethyl 2-(3,4-dimethyl-6-oxo-1-phenylpyrano[3,2-d]pyrazol-5-yl)acetate (PubChem CID 674767) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is ethyl 2-(3,4-dimethyl-6-oxo-1-phenylpyrano[3,2-d]pyrazol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,4-dimethyl-6-oxo-1-phenylpyrano[3,2-d]pyrazol-5-yl)acetate
PubChem CID674767
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Nameethyl 2-(3,4-dimethyl-6-oxo-1-phenylpyrano[3,2-d]pyrazol-5-yl)acetate
SMILESCCOC(=O)Cc1c(C)c2c(C)nn(-c3ccccc3)c2oc1=O
InChIInChI=1S/C18H18N2O4/c1-4-23-15(21)10-14-11(2)16-12(3)19-20(17(16)24-18(14)22)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3
InChIKeyMTNHOOCTRPTNDW-UHFFFAOYSA-N
XLogP2.70
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dimethyl-6-oxo-1-phenylpyrano[3,2-d]pyrazol-5-yl)acetate?
The IUPAC name of ethyl 2-(3,4-dimethyl-6-oxo-1-phenylpyrano[3,2-d]pyrazol-5-yl)acetate (CID 674767) is ethyl 2-(3,4-dimethyl-6-oxo-1-phenylpyrano[3,2-d]pyrazol-5-yl)acetate.
What is the SMILES notation for ethyl 2-(3,4-dimethyl-6-oxo-1-phenylpyrano[3,2-d]pyrazol-5-yl)acetate?
The canonical SMILES for ethyl 2-(3,4-dimethyl-6-oxo-1-phenylpyrano[3,2-d]pyrazol-5-yl)acetate is CCOC(=O)Cc1c(C)c2c(C)nn(-c3ccccc3)c2oc1=O.
What is the InChIKey of ethyl 2-(3,4-dimethyl-6-oxo-1-phenylpyrano[3,2-d]pyrazol-5-yl)acetate?
The InChIKey is MTNHOOCTRPTNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-4-23-15(21)10-14-11(2)16-12(3)19-20(17(16)24-18(14)22)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3.
What are the key properties of ethyl 2-(3,4-dimethyl-6-oxo-1-phenylpyrano[3,2-d]pyrazol-5-yl)acetate?
ethyl 2-(3,4-dimethyl-6-oxo-1-phenylpyrano[3,2-d]pyrazol-5-yl)acetate has a molecular weight of 326.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dimethyl-6-oxo-1-phenylpyrano[3,2-d]pyrazol-5-yl)acetate is sourced from PubChem (CID 674767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).