3-(5-ethoxy-1-phenylpyrazol-3-yl)-7,7-dimethyl-6,8-dihydrochromene-2,5-dione

C22H22N2O4 — CID 101384687

IUPAC3-(5-ethoxy-1-phenylpyrazol-3-yl)-7,7-dimethyl-6,8-dihydrochromene-2,5-dione
SMILESCCOc1cc(-c2cc3c(oc2=O)CC(C)(C)CC3=O)nn1-c1ccccc1
InChIInChI=1S/C22H22N2O4/c1-4-27-20-11-17(23-24(20)14-8-6-5-7-9-14)15-10-16-18(25)12-22(2,3)13-19(16)28-21(15)26/h5-11H,4,12-13H2,1-3H3
InChIKeyLXJYEZMBAYZRPD-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.05
Rot. Bonds4

About 3-(5-ethoxy-1-phenylpyrazol-3-yl)-7,7-dimethyl-6,8-dihydrochromene-2,5-dione

3-(5-ethoxy-1-phenylpyrazol-3-yl)-7,7-dimethyl-6,8-dihydrochromene-2,5-dione (PubChem CID 101384687) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-(5-ethoxy-1-phenylpyrazol-3-yl)-7,7-dimethyl-6,8-dihydrochromene-2,5-dione.

Molecular Properties

Compound Name3-(5-ethoxy-1-phenylpyrazol-3-yl)-7,7-dimethyl-6,8-dihydrochromene-2,5-dione
PubChem CID101384687
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name3-(5-ethoxy-1-phenylpyrazol-3-yl)-7,7-dimethyl-6,8-dihydrochromene-2,5-dione
SMILESCCOc1cc(-c2cc3c(oc2=O)CC(C)(C)CC3=O)nn1-c1ccccc1
InChIInChI=1S/C22H22N2O4/c1-4-27-20-11-17(23-24(20)14-8-6-5-7-9-14)15-10-16-18(25)12-22(2,3)13-19(16)28-21(15)26/h5-11H,4,12-13H2,1-3H3
InChIKeyLXJYEZMBAYZRPD-UHFFFAOYSA-N
XLogP4.05
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethoxy-1-phenylpyrazol-3-yl)-7,7-dimethyl-6,8-dihydrochromene-2,5-dione?
The IUPAC name of 3-(5-ethoxy-1-phenylpyrazol-3-yl)-7,7-dimethyl-6,8-dihydrochromene-2,5-dione (CID 101384687) is 3-(5-ethoxy-1-phenylpyrazol-3-yl)-7,7-dimethyl-6,8-dihydrochromene-2,5-dione.
What is the SMILES notation for 3-(5-ethoxy-1-phenylpyrazol-3-yl)-7,7-dimethyl-6,8-dihydrochromene-2,5-dione?
The canonical SMILES for 3-(5-ethoxy-1-phenylpyrazol-3-yl)-7,7-dimethyl-6,8-dihydrochromene-2,5-dione is CCOc1cc(-c2cc3c(oc2=O)CC(C)(C)CC3=O)nn1-c1ccccc1.
What is the InChIKey of 3-(5-ethoxy-1-phenylpyrazol-3-yl)-7,7-dimethyl-6,8-dihydrochromene-2,5-dione?
The InChIKey is LXJYEZMBAYZRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-4-27-20-11-17(23-24(20)14-8-6-5-7-9-14)15-10-16-18(25)12-22(2,3)13-19(16)28-21(15)26/h5-11H,4,12-13H2,1-3H3.
What are the key properties of 3-(5-ethoxy-1-phenylpyrazol-3-yl)-7,7-dimethyl-6,8-dihydrochromene-2,5-dione?
3-(5-ethoxy-1-phenylpyrazol-3-yl)-7,7-dimethyl-6,8-dihydrochromene-2,5-dione has a molecular weight of 378.43 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethoxy-1-phenylpyrazol-3-yl)-7,7-dimethyl-6,8-dihydrochromene-2,5-dione is sourced from PubChem (CID 101384687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).