6-(1,3-benzodioxol-5-yl)-N-(2-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide

C21H18ClN3O4 — CID 91889789

IUPAC6-(1,3-benzodioxol-5-yl)-N-(2-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc3n(n2)CC(c2ccc4c(c2)OCO4)OC3)c(Cl)c1
InChIInChI=1S/C21H18ClN3O4/c1-12-2-4-16(15(22)6-12)23-21(26)17-8-14-10-27-20(9-25(14)24-17)13-3-5-18-19(7-13)29-11-28-18/h2-8,20H,9-11H2,1H3,(H,23,26)
InChIKeyZLFZUDJPEPGFOH-UHFFFAOYSA-N
MW411.85 g/mol
LogP4.10
Rot. Bonds3

About 6-(1,3-benzodioxol-5-yl)-N-(2-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide

6-(1,3-benzodioxol-5-yl)-N-(2-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (PubChem CID 91889789) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-(2-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-(2-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
PubChem CID91889789
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-(2-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc3n(n2)CC(c2ccc4c(c2)OCO4)OC3)c(Cl)c1
InChIInChI=1S/C21H18ClN3O4/c1-12-2-4-16(15(22)6-12)23-21(26)17-8-14-10-27-20(9-25(14)24-17)13-3-5-18-19(7-13)29-11-28-18/h2-8,20H,9-11H2,1H3,(H,23,26)
InChIKeyZLFZUDJPEPGFOH-UHFFFAOYSA-N
XLogP4.10
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-(2-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-(2-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (CID 91889789) is 6-(1,3-benzodioxol-5-yl)-N-(2-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-(2-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-(2-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is Cc1ccc(NC(=O)c2cc3n(n2)CC(c2ccc4c(c2)OCO4)OC3)c(Cl)c1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-(2-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is ZLFZUDJPEPGFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-12-2-4-16(15(22)6-12)23-21(26)17-8-14-10-27-20(9-25(14)24-17)13-3-5-18-19(7-13)29-11-28-18/h2-8,20H,9-11H2,1H3,(H,23,26).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-(2-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
6-(1,3-benzodioxol-5-yl)-N-(2-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 411.85 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-N-(2-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 91889789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).