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

C4H4FN3O2 — CID 171484749

IUPAC4-fluoro-3-methyl-5-nitro-1H-pyrazole
SMILESCc1n[nH]c([N+](=O)[O-])c1F
InChIInChI=1S/C4H4FN3O2/c1-2-3(5)4(7-6-2)8(9)10/h1H3,(H,6,7)
InChIKeyUGRCPNHRGRTBIH-UHFFFAOYSA-N
MW145.09 g/mol
LogP0.77
Rot. Bonds1

About 4-fluoro-3-methyl-5-nitro-1H-pyrazole

4-fluoro-3-methyl-5-nitro-1H-pyrazole (PubChem CID 171484749) has the molecular formula C4H4FN3O2 and a molecular weight of 145.09 g/mol. Its IUPAC name is 4-fluoro-3-methyl-5-nitro-1H-pyrazole.

Molecular Properties

Compound Name4-fluoro-3-methyl-5-nitro-1H-pyrazole
PubChem CID171484749
Molecular FormulaC4H4FN3O2
Molecular Weight145.09 g/mol
Exact Mass145.03
IUPAC Name4-fluoro-3-methyl-5-nitro-1H-pyrazole
SMILESCc1n[nH]c([N+](=O)[O-])c1F
InChIInChI=1S/C4H4FN3O2/c1-2-3(5)4(7-6-2)8(9)10/h1H3,(H,6,7)
InChIKeyUGRCPNHRGRTBIH-UHFFFAOYSA-N
XLogP0.77
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.09
LogP ≤ 50.77
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 4-fluoro-3-methyl-5-nitro-1H-pyrazole?
The IUPAC name of 4-fluoro-3-methyl-5-nitro-1H-pyrazole (CID 171484749) is 4-fluoro-3-methyl-5-nitro-1H-pyrazole.
What is the SMILES notation for 4-fluoro-3-methyl-5-nitro-1H-pyrazole?
The canonical SMILES for 4-fluoro-3-methyl-5-nitro-1H-pyrazole is Cc1n[nH]c([N+](=O)[O-])c1F.
What is the InChIKey of 4-fluoro-3-methyl-5-nitro-1H-pyrazole?
The InChIKey is UGRCPNHRGRTBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4FN3O2/c1-2-3(5)4(7-6-2)8(9)10/h1H3,(H,6,7).
What are the key properties of 4-fluoro-3-methyl-5-nitro-1H-pyrazole?
4-fluoro-3-methyl-5-nitro-1H-pyrazole has a molecular weight of 145.09 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-5-nitro-1H-pyrazole is sourced from PubChem (CID 171484749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).