1-methyl-5-(2-nitroethenyl)pyrazole

C6H7N3O2 — CID 168664798

IUPAC1-methyl-5-(2-nitroethenyl)pyrazole
SMILESCn1nccc1C=C[N+](=O)[O-]
InChIInChI=1S/C6H7N3O2/c1-8-6(2-4-7-8)3-5-9(10)11/h2-5H,1H3
InChIKeyYQPVAQSRWYVCNQ-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.67
Rot. Bonds2

About 1-methyl-5-(2-nitroethenyl)pyrazole

1-methyl-5-(2-nitroethenyl)pyrazole (PubChem CID 168664798) has the molecular formula C6H7N3O2 and a molecular weight of 153.14 g/mol. Its IUPAC name is 1-methyl-5-(2-nitroethenyl)pyrazole.

Molecular Properties

Compound Name1-methyl-5-(2-nitroethenyl)pyrazole
PubChem CID168664798
Molecular FormulaC6H7N3O2
Molecular Weight153.14 g/mol
Exact Mass153.05
IUPAC Name1-methyl-5-(2-nitroethenyl)pyrazole
SMILESCn1nccc1C=C[N+](=O)[O-]
InChIInChI=1S/C6H7N3O2/c1-8-6(2-4-7-8)3-5-9(10)11/h2-5H,1H3
InChIKeyYQPVAQSRWYVCNQ-UHFFFAOYSA-N
XLogP0.67
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-nitroethenyl)pyrazole?
The IUPAC name of 1-methyl-5-(2-nitroethenyl)pyrazole (CID 168664798) is 1-methyl-5-(2-nitroethenyl)pyrazole.
What is the SMILES notation for 1-methyl-5-(2-nitroethenyl)pyrazole?
The canonical SMILES for 1-methyl-5-(2-nitroethenyl)pyrazole is Cn1nccc1C=C[N+](=O)[O-].
What is the InChIKey of 1-methyl-5-(2-nitroethenyl)pyrazole?
The InChIKey is YQPVAQSRWYVCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2/c1-8-6(2-4-7-8)3-5-9(10)11/h2-5H,1H3.
What are the key properties of 1-methyl-5-(2-nitroethenyl)pyrazole?
1-methyl-5-(2-nitroethenyl)pyrazole has a molecular weight of 153.14 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-nitroethenyl)pyrazole is sourced from PubChem (CID 168664798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).