3-methyl-5-nitro-1H-pyrazole

C4H5N3O2 — CID 135463736

IUPAC3-methyl-5-nitro-1H-pyrazole
SMILESCc1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C4H5N3O2/c1-3-2-4(6-5-3)7(8)9/h2H,1H3,(H,5,6)
InChIKeyASURMMBYYOJOTQ-UHFFFAOYSA-N
MW127.10 g/mol
LogP0.63
Rot. Bonds1

About 3-methyl-5-nitro-1H-pyrazole

3-methyl-5-nitro-1H-pyrazole (PubChem CID 135463736) has the molecular formula C4H5N3O2 and a molecular weight of 127.10 g/mol. Its IUPAC name is 3-methyl-5-nitro-1H-pyrazole.

Molecular Properties

Compound Name3-methyl-5-nitro-1H-pyrazole
PubChem CID135463736
Molecular FormulaC4H5N3O2
Molecular Weight127.10 g/mol
Exact Mass127.04
IUPAC Name3-methyl-5-nitro-1H-pyrazole
SMILESCc1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C4H5N3O2/c1-3-2-4(6-5-3)7(8)9/h2H,1H3,(H,5,6)
InChIKeyASURMMBYYOJOTQ-UHFFFAOYSA-N
XLogP0.63
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-methyl-5-nitro-1H-pyrazole?
The IUPAC name of 3-methyl-5-nitro-1H-pyrazole (CID 135463736) is 3-methyl-5-nitro-1H-pyrazole.
What is the SMILES notation for 3-methyl-5-nitro-1H-pyrazole?
The canonical SMILES for 3-methyl-5-nitro-1H-pyrazole is Cc1cc([N+](=O)[O-])[nH]n1.
What is the InChIKey of 3-methyl-5-nitro-1H-pyrazole?
The InChIKey is ASURMMBYYOJOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2/c1-3-2-4(6-5-3)7(8)9/h2H,1H3,(H,5,6).
What are the key properties of 3-methyl-5-nitro-1H-pyrazole?
3-methyl-5-nitro-1H-pyrazole has a molecular weight of 127.10 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-1H-pyrazole is sourced from PubChem (CID 135463736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).