1-methyl-5-nitropyrazole-4-carbonitrile

C5H4N4O2 — CID 2755792

IUPAC1-methyl-5-nitropyrazole-4-carbonitrile
SMILESCn1ncc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C5H4N4O2/c1-8-5(9(10)11)4(2-6)3-7-8/h3H,1H3
InChIKeyRRMKPCLUNVBJTI-UHFFFAOYSA-N
MW152.11 g/mol
LogP0.20
Rot. Bonds1

About 1-methyl-5-nitropyrazole-4-carbonitrile

1-methyl-5-nitropyrazole-4-carbonitrile (PubChem CID 2755792) has the molecular formula C5H4N4O2 and a molecular weight of 152.11 g/mol. Its IUPAC name is 1-methyl-5-nitropyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-nitropyrazole-4-carbonitrile
PubChem CID2755792
Molecular FormulaC5H4N4O2
Molecular Weight152.11 g/mol
Exact Mass152.03
IUPAC Name1-methyl-5-nitropyrazole-4-carbonitrile
SMILESCn1ncc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C5H4N4O2/c1-8-5(9(10)11)4(2-6)3-7-8/h3H,1H3
InChIKeyRRMKPCLUNVBJTI-UHFFFAOYSA-N
XLogP0.20
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.11
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitropyrazole-4-carbonitrile?
The IUPAC name of 1-methyl-5-nitropyrazole-4-carbonitrile (CID 2755792) is 1-methyl-5-nitropyrazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-5-nitropyrazole-4-carbonitrile?
The canonical SMILES for 1-methyl-5-nitropyrazole-4-carbonitrile is Cn1ncc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 1-methyl-5-nitropyrazole-4-carbonitrile?
The InChIKey is RRMKPCLUNVBJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O2/c1-8-5(9(10)11)4(2-6)3-7-8/h3H,1H3.
What are the key properties of 1-methyl-5-nitropyrazole-4-carbonitrile?
1-methyl-5-nitropyrazole-4-carbonitrile has a molecular weight of 152.11 g/mol, XLogP of 0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitropyrazole-4-carbonitrile is sourced from PubChem (CID 2755792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).