1-(difluoromethyl)-5-methyl-4-nitropyrazole

C5H5F2N3O2 — CID 50896628

IUPAC1-(difluoromethyl)-5-methyl-4-nitropyrazole
SMILESCc1c([N+](=O)[O-])cnn1C(F)F
InChIInChI=1S/C5H5F2N3O2/c1-3-4(10(11)12)2-8-9(3)5(6)7/h2,5H,1H3
InChIKeyNIQNPHKUUJSOPJ-UHFFFAOYSA-N
MW177.11 g/mol
LogP1.49
Rot. Bonds2

About 1-(difluoromethyl)-5-methyl-4-nitropyrazole

1-(difluoromethyl)-5-methyl-4-nitropyrazole (PubChem CID 50896628) has the molecular formula C5H5F2N3O2 and a molecular weight of 177.11 g/mol. Its IUPAC name is 1-(difluoromethyl)-5-methyl-4-nitropyrazole.

Molecular Properties

Compound Name1-(difluoromethyl)-5-methyl-4-nitropyrazole
PubChem CID50896628
Molecular FormulaC5H5F2N3O2
Molecular Weight177.11 g/mol
Exact Mass177.03
IUPAC Name1-(difluoromethyl)-5-methyl-4-nitropyrazole
SMILESCc1c([N+](=O)[O-])cnn1C(F)F
InChIInChI=1S/C5H5F2N3O2/c1-3-4(10(11)12)2-8-9(3)5(6)7/h2,5H,1H3
InChIKeyNIQNPHKUUJSOPJ-UHFFFAOYSA-N
XLogP1.49
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.11
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(difluoromethyl)-5-methylpyrazole-4-sulfonyl fluoride
CID 165460480
5-methyl-4-nitropyrazole-1-carboxylic acid
CID 90039126
5-methyl-1-(2-methylpropyl)-4-nitropyrazole
CID 23088343
1-(difluoromethyl)-5-methylpyrazol-4-amine;hydrochloride
CID 90482906
2-(5-methyl-4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19393595
N-(3-methoxypropyl)-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539270
N-(4-bromo-2-fluorophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539034
2-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanenitrile
CID 165385612
1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19536638
N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)-N-[(2-methylpyrazol-3-yl)methyl]propanamide
CID 19536080
2-(5-methyl-4-nitropyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]propanamide
CID 19539197
5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole
CID 69093432

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-5-methyl-4-nitropyrazole?
The IUPAC name of 1-(difluoromethyl)-5-methyl-4-nitropyrazole (CID 50896628) is 1-(difluoromethyl)-5-methyl-4-nitropyrazole.
What is the SMILES notation for 1-(difluoromethyl)-5-methyl-4-nitropyrazole?
The canonical SMILES for 1-(difluoromethyl)-5-methyl-4-nitropyrazole is Cc1c([N+](=O)[O-])cnn1C(F)F.
What is the InChIKey of 1-(difluoromethyl)-5-methyl-4-nitropyrazole?
The InChIKey is NIQNPHKUUJSOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2N3O2/c1-3-4(10(11)12)2-8-9(3)5(6)7/h2,5H,1H3.
What are the key properties of 1-(difluoromethyl)-5-methyl-4-nitropyrazole?
1-(difluoromethyl)-5-methyl-4-nitropyrazole has a molecular weight of 177.11 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-5-methyl-4-nitropyrazole is sourced from PubChem (CID 50896628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).