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

C21H18ClN3O5 — CID 91889791

IUPAC6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3n(n2)CC(c2ccc4c(c2)OCO4)OC3)cc1Cl
InChIInChI=1S/C21H18ClN3O5/c1-27-17-5-3-13(7-15(17)22)23-21(26)16-8-14-10-28-20(9-25(14)24-16)12-2-4-18-19(6-12)30-11-29-18/h2-8,20H,9-11H2,1H3,(H,23,26)
InChIKeyAJQZEEODXKIKTL-UHFFFAOYSA-N
MW427.84 g/mol
LogP3.80
Rot. Bonds4

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

6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (PubChem CID 91889791) has the molecular formula C21H18ClN3O5 and a molecular weight of 427.84 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
PubChem CID91889791
Molecular FormulaC21H18ClN3O5
Molecular Weight427.84 g/mol
Exact Mass427.09
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3n(n2)CC(c2ccc4c(c2)OCO4)OC3)cc1Cl
InChIInChI=1S/C21H18ClN3O5/c1-27-17-5-3-13(7-15(17)22)23-21(26)16-8-14-10-28-20(9-25(14)24-16)12-2-4-18-19(6-12)30-11-29-18/h2-8,20H,9-11H2,1H3,(H,23,26)
InChIKeyAJQZEEODXKIKTL-UHFFFAOYSA-N
XLogP3.80
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (CID 91889791) is 6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-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-(3-chloro-4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is COc1ccc(NC(=O)c2cc3n(n2)CC(c2ccc4c(c2)OCO4)OC3)cc1Cl.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is AJQZEEODXKIKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5/c1-27-17-5-3-13(7-15(17)22)23-21(26)16-8-14-10-28-20(9-25(14)24-16)12-2-4-18-19(6-12)30-11-29-18/h2-8,20H,9-11H2,1H3,(H,23,26).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 427.84 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 91889791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).