N-(2-methyl-5-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

C14H14N4O4 — CID 90536892

IUPACN-(2-methyl-5-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1cc2n(n1)CCCO2
InChIInChI=1S/C14H14N4O4/c1-9-3-4-10(18(20)21)7-11(9)15-14(19)12-8-13-17(16-12)5-2-6-22-13/h3-4,7-8H,2,5-6H2,1H3,(H,15,19)
InChIKeyBKVPKHSTTPBSFE-UHFFFAOYSA-N
MW302.29 g/mol
LogP2.13
Rot. Bonds3

About N-(2-methyl-5-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

N-(2-methyl-5-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 90536892) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
PubChem CID90536892
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC NameN-(2-methyl-5-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1cc2n(n1)CCCO2
InChIInChI=1S/C14H14N4O4/c1-9-3-4-10(18(20)21)7-11(9)15-14(19)12-8-13-17(16-12)5-2-6-22-13/h3-4,7-8H,2,5-6H2,1H3,(H,15,19)
InChIKeyBKVPKHSTTPBSFE-UHFFFAOYSA-N
XLogP2.13
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide
CID 121066878
6-bromo-N-(2-methyl-5-nitrophenyl)pyridine-2-carboxamide
CID 103874163
4-methyl-N-(2-methyl-5-nitrophenyl)-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 66504408
2,6-dichloro-N-(2-methyl-5-nitrophenyl)benzamide
CID 4534169
(3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 99970167
N-(2-methyl-5-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119670857
1-butyl-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide
CID 39753441
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
4-fluoro-N-(2-methyl-5-nitrophenyl)benzamide
CID 797390
2,4-dibromo-N-(2-methyl-5-nitrophenyl)benzamide
CID 103885202
4-(chloromethyl)-N-(2-methyl-5-nitrophenyl)benzamide
CID 22291073
1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 99817602

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 90536892) is N-(2-methyl-5-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc2n(n1)CCCO2.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is BKVPKHSTTPBSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-9-3-4-10(18(20)21)7-11(9)15-14(19)12-8-13-17(16-12)5-2-6-22-13/h3-4,7-8H,2,5-6H2,1H3,(H,15,19).
What are the key properties of N-(2-methyl-5-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
N-(2-methyl-5-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 302.29 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 90536892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).