N-(4-fluorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine

C10H8FN5O4 — CID 125494050

IUPACN-(4-fluorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine
SMILESCn1nc([N+](=O)[O-])c([N+](=O)[O-])c1Nc1ccc(F)cc1
InChIInChI=1S/C10H8FN5O4/c1-14-9(12-7-4-2-6(11)3-5-7)8(15(17)18)10(13-14)16(19)20/h2-5,12H,1H3
InChIKeyZJHRHWARPRKYMW-UHFFFAOYSA-N
MW281.20 g/mol
LogP2.12
Rot. Bonds4

About N-(4-fluorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine

N-(4-fluorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine (PubChem CID 125494050) has the molecular formula C10H8FN5O4 and a molecular weight of 281.20 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine
PubChem CID125494050
Molecular FormulaC10H8FN5O4
Molecular Weight281.20 g/mol
Exact Mass281.06
IUPAC NameN-(4-fluorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine
SMILESCn1nc([N+](=O)[O-])c([N+](=O)[O-])c1Nc1ccc(F)cc1
InChIInChI=1S/C10H8FN5O4/c1-14-9(12-7-4-2-6(11)3-5-7)8(15(17)18)10(13-14)16(19)20/h2-5,12H,1H3
InChIKeyZJHRHWARPRKYMW-UHFFFAOYSA-N
XLogP2.12
TPSA116.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-(4-fluorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine?
The IUPAC name of N-(4-fluorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine (CID 125494050) is N-(4-fluorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine.
What is the SMILES notation for N-(4-fluorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine?
The canonical SMILES for N-(4-fluorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine is Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine?
The InChIKey is ZJHRHWARPRKYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN5O4/c1-14-9(12-7-4-2-6(11)3-5-7)8(15(17)18)10(13-14)16(19)20/h2-5,12H,1H3.
What are the key properties of N-(4-fluorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine?
N-(4-fluorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine has a molecular weight of 281.20 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine is sourced from PubChem (CID 125494050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).