6-methyl-2-nitropyrazolo[5,1-c][1,4]oxazin-4-one

C7H5N3O4 — CID 19589800

IUPAC6-methyl-2-nitropyrazolo[5,1-c][1,4]oxazin-4-one
SMILESCc1cn2nc([N+](=O)[O-])cc2c(=O)o1
InChIInChI=1S/C7H5N3O4/c1-4-3-9-5(7(11)14-4)2-6(8-9)10(12)13/h2-3H,1H3
InChIKeyQYRYYLAQDKIGFF-UHFFFAOYSA-N
MW195.13 g/mol
LogP0.50
Rot. Bonds1

About 6-methyl-2-nitropyrazolo[5,1-c][1,4]oxazin-4-one

6-methyl-2-nitropyrazolo[5,1-c][1,4]oxazin-4-one (PubChem CID 19589800) has the molecular formula C7H5N3O4 and a molecular weight of 195.13 g/mol. Its IUPAC name is 6-methyl-2-nitropyrazolo[5,1-c][1,4]oxazin-4-one.

Molecular Properties

Compound Name6-methyl-2-nitropyrazolo[5,1-c][1,4]oxazin-4-one
PubChem CID19589800
Molecular FormulaC7H5N3O4
Molecular Weight195.13 g/mol
Exact Mass195.03
IUPAC Name6-methyl-2-nitropyrazolo[5,1-c][1,4]oxazin-4-one
SMILESCc1cn2nc([N+](=O)[O-])cc2c(=O)o1
InChIInChI=1S/C7H5N3O4/c1-4-3-9-5(7(11)14-4)2-6(8-9)10(12)13/h2-3H,1H3
InChIKeyQYRYYLAQDKIGFF-UHFFFAOYSA-N
XLogP0.50
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.13
LogP ≤ 50.50
H-Bond Donors ≤ 50
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-methyl-3-nitro-1H-pyrazole-5-carboxylic acid
CID 5200387
1-methyl-5-nitro-1H-pyrazole-3-carboxylic acid
CID 25248697
methyl 1-methyl-3-nitro-1H-pyrazole-5-carboxylate
CID 18916504
ethyl 1-(difluoromethyl)-3-nitro-1H-pyrazole-5-carboxylate
CID 121374545
tert-butyl 1-(difluoromethyl)-3-nitro-1H-pyrazole-5-carboxylate
CID 121374646
[1-(2,2-Difluoroethyl)-5-methoxycarbonylpyrazol-3-yl]-methoxy-oxoazanium
CID 145427977
Methyl 1-(2,2-difluoroethyl)-5-nitropyrazole-3-carboxylate
CID 145428066
methyl 1-(2,2-difluoroethyl)-3-nitro-1H-pyrazole-5-carboxylate
CID 146569735
Ethyl 1-(2-fluoroethyl)-3-nitropyrazole-5-carboxylate
CID 177950341
Ethyl 1-(3,3-difluoro-2-oxopropyl)-3-nitropyrazole-5-carboxylate
CID 178715933
Ethyl 1-[2-(1-fluorocyclopropyl)-2-oxoethyl]-3-nitropyrazole-5-carboxylate
CID 178716436
3-Nitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid
CID 171665685

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-nitropyrazolo[5,1-c][1,4]oxazin-4-one?
The IUPAC name of 6-methyl-2-nitropyrazolo[5,1-c][1,4]oxazin-4-one (CID 19589800) is 6-methyl-2-nitropyrazolo[5,1-c][1,4]oxazin-4-one.
What is the SMILES notation for 6-methyl-2-nitropyrazolo[5,1-c][1,4]oxazin-4-one?
The canonical SMILES for 6-methyl-2-nitropyrazolo[5,1-c][1,4]oxazin-4-one is Cc1cn2nc([N+](=O)[O-])cc2c(=O)o1.
What is the InChIKey of 6-methyl-2-nitropyrazolo[5,1-c][1,4]oxazin-4-one?
The InChIKey is QYRYYLAQDKIGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O4/c1-4-3-9-5(7(11)14-4)2-6(8-9)10(12)13/h2-3H,1H3.
What are the key properties of 6-methyl-2-nitropyrazolo[5,1-c][1,4]oxazin-4-one?
6-methyl-2-nitropyrazolo[5,1-c][1,4]oxazin-4-one has a molecular weight of 195.13 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-nitropyrazolo[5,1-c][1,4]oxazin-4-one is sourced from PubChem (CID 19589800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).