propan-2-yl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carboxylate

C21H20N2O4 — CID 1287424

IUPACpropan-2-yl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carboxylate
SMILESCC(C)OC(=O)c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20N2O4/c1-14(2)27-21(24)17-13-23(16-6-4-3-5-7-16)22-20(17)15-8-9-18-19(12-15)26-11-10-25-18/h3-9,12-14H,10-11H2,1-2H3
InChIKeyMFPZYSHWUIQDSX-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.88
Rot. Bonds4

About propan-2-yl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carboxylate

propan-2-yl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carboxylate (PubChem CID 1287424) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is propan-2-yl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carboxylate
PubChem CID1287424
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namepropan-2-yl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carboxylate
SMILESCC(C)OC(=O)c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20N2O4/c1-14(2)27-21(24)17-13-23(16-6-4-3-5-7-16)22-20(17)15-8-9-18-19(12-15)26-11-10-25-18/h3-9,12-14H,10-11H2,1-2H3
InChIKeyMFPZYSHWUIQDSX-UHFFFAOYSA-N
XLogP3.88
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of propan-2-yl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carboxylate (CID 1287424) is propan-2-yl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for propan-2-yl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for propan-2-yl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carboxylate is CC(C)OC(=O)c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of propan-2-yl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is MFPZYSHWUIQDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-14(2)27-21(24)17-13-23(16-6-4-3-5-7-16)22-20(17)15-8-9-18-19(12-15)26-11-10-25-18/h3-9,12-14H,10-11H2,1-2H3.
What are the key properties of propan-2-yl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carboxylate?
propan-2-yl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 1287424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).