1-(difluoromethyl)-3-nitropyrazol-4-amine

C4H4F2N4O2 — CID 146680409

IUPAC1-(difluoromethyl)-3-nitropyrazol-4-amine
SMILESNc1cn(C(F)F)nc1[N+](=O)[O-]
InChIInChI=1S/C4H4F2N4O2/c5-4(6)9-1-2(7)3(8-9)10(11)12/h1,4H,7H2
InChIKeyNSSIBGQTTBIJIZ-UHFFFAOYSA-N
MW178.10 g/mol
LogP0.77
Rot. Bonds2

About 1-(difluoromethyl)-3-nitropyrazol-4-amine

1-(difluoromethyl)-3-nitropyrazol-4-amine (PubChem CID 146680409) has the molecular formula C4H4F2N4O2 and a molecular weight of 178.10 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-nitropyrazol-4-amine.

Molecular Properties

Compound Name1-(difluoromethyl)-3-nitropyrazol-4-amine
PubChem CID146680409
Molecular FormulaC4H4F2N4O2
Molecular Weight178.10 g/mol
Exact Mass178.03
IUPAC Name1-(difluoromethyl)-3-nitropyrazol-4-amine
SMILESNc1cn(C(F)F)nc1[N+](=O)[O-]
InChIInChI=1S/C4H4F2N4O2/c5-4(6)9-1-2(7)3(8-9)10(11)12/h1,4H,7H2
InChIKeyNSSIBGQTTBIJIZ-UHFFFAOYSA-N
XLogP0.77
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.10
LogP ≤ 50.77
H-Bond Donors ≤ 51
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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Related Compounds

3-nitro-1-(2,2,2-trifluoroethyl)pyrazol-4-amine
CID 146680412
3,4-dinitro-1-propan-2-ylpyrazole
CID 86207912
methyl (2R)-2-(4-methyl-3-nitropyrazol-1-yl)propanoate
CID 107427720
1-amino-3-nitropyrazole-4-carbonitrile
CID 14952778
1-(2-fluoroethyl)-3-nitropyrazole-4-carbonitrile
CID 23329523
6-chloro-5-(difluoromethyl)-2-nitropyridin-3-amine
CID 130102626
1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxamide
CID 119053440
methyl (2S)-2-(4-chloro-3-nitropyrazol-1-yl)propanoate
CID 107427719
1-hexan-3-yl-3-nitropyrazole-4-carboxamide
CID 54457438
2-(4-bromo-3-nitropyrazol-1-yl)propanehydrazide
CID 63581855
1-[(4-amino-3,5-dinitropyrazol-1-yl)methoxymethyl]-3,5-dinitropyrazol-4-amine
CID 122380424
sodium 1-methyl-3-nitropyrazole-4-sulfinate
CID 165455218

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3-nitropyrazol-4-amine?
The IUPAC name of 1-(difluoromethyl)-3-nitropyrazol-4-amine (CID 146680409) is 1-(difluoromethyl)-3-nitropyrazol-4-amine.
What is the SMILES notation for 1-(difluoromethyl)-3-nitropyrazol-4-amine?
The canonical SMILES for 1-(difluoromethyl)-3-nitropyrazol-4-amine is Nc1cn(C(F)F)nc1[N+](=O)[O-].
What is the InChIKey of 1-(difluoromethyl)-3-nitropyrazol-4-amine?
The InChIKey is NSSIBGQTTBIJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F2N4O2/c5-4(6)9-1-2(7)3(8-9)10(11)12/h1,4H,7H2.
What are the key properties of 1-(difluoromethyl)-3-nitropyrazol-4-amine?
1-(difluoromethyl)-3-nitropyrazol-4-amine has a molecular weight of 178.10 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-nitropyrazol-4-amine is sourced from PubChem (CID 146680409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).