3-(1-methyl-4-nitropyrazol-3-yl)-1,3-oxazolidine-2-carbaldehyde

C8H10N4O4 — CID 174813565

IUPAC3-(1-methyl-4-nitropyrazol-3-yl)-1,3-oxazolidine-2-carbaldehyde
SMILESCn1cc([N+](=O)[O-])c(N2CCOC2C=O)n1
InChIInChI=1S/C8H10N4O4/c1-10-4-6(12(14)15)8(9-10)11-2-3-16-7(11)5-13/h4-5,7H,2-3H2,1H3
InChIKeySTQAIKZXHGCPDU-UHFFFAOYSA-N
MW226.19 g/mol
LogP-0.31
Rot. Bonds3

About 3-(1-methyl-4-nitropyrazol-3-yl)-1,3-oxazolidine-2-carbaldehyde

3-(1-methyl-4-nitropyrazol-3-yl)-1,3-oxazolidine-2-carbaldehyde (PubChem CID 174813565) has the molecular formula C8H10N4O4 and a molecular weight of 226.19 g/mol. Its IUPAC name is 3-(1-methyl-4-nitropyrazol-3-yl)-1,3-oxazolidine-2-carbaldehyde.

Molecular Properties

Compound Name3-(1-methyl-4-nitropyrazol-3-yl)-1,3-oxazolidine-2-carbaldehyde
PubChem CID174813565
Molecular FormulaC8H10N4O4
Molecular Weight226.19 g/mol
Exact Mass226.07
IUPAC Name3-(1-methyl-4-nitropyrazol-3-yl)-1,3-oxazolidine-2-carbaldehyde
SMILESCn1cc([N+](=O)[O-])c(N2CCOC2C=O)n1
InChIInChI=1S/C8H10N4O4/c1-10-4-6(12(14)15)8(9-10)11-2-3-16-7(11)5-13/h4-5,7H,2-3H2,1H3
InChIKeySTQAIKZXHGCPDU-UHFFFAOYSA-N
XLogP-0.31
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidin-2-yl]methanamine
CID 103080353
[4-methyl-1-(1-methyl-4-nitropyrazol-3-yl)piperidin-2-yl]methanamine
CID 103442244
2-[4-(1-methyl-4-nitropyrazol-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 103079385
[1-(1-methyl-4-nitropyrazol-3-yl)azetidin-3-yl]methanol
CID 103080430
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate
CID 103080502
8-(1-methyl-4-nitropyrazol-3-yl)-8-azabicyclo[3.2.1]octan-3-amine
CID 103080219
1-(1-methyl-4-nitropyrazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 103080240
2-[4-(1-methyl-4-nitropyrazol-3-yl)piperazin-1-yl]acetic acid
CID 103079255
1-methyl-4-nitro-N-(oxan-4-yl)pyrazol-3-amine
CID 103079711
1-methyl-3-(3-methylpyrazol-1-yl)-4-nitropyrazole
CID 103080568
methyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-3-carboxylate
CID 103080510
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate
CID 103080492

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-4-nitropyrazol-3-yl)-1,3-oxazolidine-2-carbaldehyde?
The IUPAC name of 3-(1-methyl-4-nitropyrazol-3-yl)-1,3-oxazolidine-2-carbaldehyde (CID 174813565) is 3-(1-methyl-4-nitropyrazol-3-yl)-1,3-oxazolidine-2-carbaldehyde.
What is the SMILES notation for 3-(1-methyl-4-nitropyrazol-3-yl)-1,3-oxazolidine-2-carbaldehyde?
The canonical SMILES for 3-(1-methyl-4-nitropyrazol-3-yl)-1,3-oxazolidine-2-carbaldehyde is Cn1cc([N+](=O)[O-])c(N2CCOC2C=O)n1.
What is the InChIKey of 3-(1-methyl-4-nitropyrazol-3-yl)-1,3-oxazolidine-2-carbaldehyde?
The InChIKey is STQAIKZXHGCPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O4/c1-10-4-6(12(14)15)8(9-10)11-2-3-16-7(11)5-13/h4-5,7H,2-3H2,1H3.
What are the key properties of 3-(1-methyl-4-nitropyrazol-3-yl)-1,3-oxazolidine-2-carbaldehyde?
3-(1-methyl-4-nitropyrazol-3-yl)-1,3-oxazolidine-2-carbaldehyde has a molecular weight of 226.19 g/mol, XLogP of -0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-4-nitropyrazol-3-yl)-1,3-oxazolidine-2-carbaldehyde is sourced from PubChem (CID 174813565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).