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

C21H19N3O4 — CID 99758552

IUPAC(6S)-6-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc3n(n2)C[C@H](c2ccc4c(c2)OCO4)OC3)cc1
InChIInChI=1S/C21H19N3O4/c1-13-2-5-15(6-3-13)22-21(25)17-9-16-11-26-20(10-24(16)23-17)14-4-7-18-19(8-14)28-12-27-18/h2-9,20H,10-12H2,1H3,(H,22,25)/t20-/m1/s1
InChIKeyZOFRTGPQXZVNRE-HXUWFJFHSA-N
MW377.40 g/mol
LogP3.44
Rot. Bonds3

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

(6S)-6-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (PubChem CID 99758552) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is (6S)-6-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound Name(6S)-6-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
PubChem CID99758552
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name(6S)-6-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc3n(n2)C[C@H](c2ccc4c(c2)OCO4)OC3)cc1
InChIInChI=1S/C21H19N3O4/c1-13-2-5-15(6-3-13)22-21(25)17-9-16-11-26-20(10-24(16)23-17)14-4-7-18-19(8-14)28-12-27-18/h2-9,20H,10-12H2,1H3,(H,22,25)/t20-/m1/s1
InChIKeyZOFRTGPQXZVNRE-HXUWFJFHSA-N
XLogP3.44
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6S)-6-(1,3-benzodioxol-5-yl)-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 99745107
N-(4-carbamoylphenyl)-6-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 91894454
6-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 91889844
(6S)-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 99745095
(6S)-6-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125127882
(6R)-6-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 99745122
(6R)-N-(3-fluorophenyl)-6-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 125127012
(5R,7R)-5-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853065
(6R)-6-(1,3-benzodioxol-5-yl)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125128382
6-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 91889818
N-(1,3-benzodioxol-5-yl)-5-[(4-methylphenyl)methylamino]pyridine-2-carboxamide
CID 109188826
(6R)-6-(4-bromophenyl)-N-(2-chloro-5-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 99745076

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of (6S)-6-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (CID 99758552) is (6S)-6-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.
What is the SMILES notation for (6S)-6-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for (6S)-6-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is Cc1ccc(NC(=O)c2cc3n(n2)C[C@H](c2ccc4c(c2)OCO4)OC3)cc1.
What is the InChIKey of (6S)-6-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is ZOFRTGPQXZVNRE-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-13-2-5-15(6-3-13)22-21(25)17-9-16-11-26-20(10-24(16)23-17)14-4-7-18-19(8-14)28-12-27-18/h2-9,20H,10-12H2,1H3,(H,22,25)/t20-/m1/s1.
What are the key properties of (6S)-6-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
(6S)-6-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 99758552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).