1-(difluoromethyl)-3-nitropyrazole-5-carboxylic acid

C5H3F2N3O4 — CID 50896591

IUPAC1-(difluoromethyl)-3-nitropyrazole-5-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])nn1C(F)F
InChIInChI=1S/C5H3F2N3O4/c6-5(7)9-2(4(11)12)1-3(8-9)10(13)14/h1,5H,(H,11,12)
InChIKeyWMSRVPUDGZFSQI-UHFFFAOYSA-N
MW207.09 g/mol
LogP0.88
Rot. Bonds3

About 1-(difluoromethyl)-3-nitropyrazole-5-carboxylic acid

1-(difluoromethyl)-3-nitropyrazole-5-carboxylic acid (PubChem CID 50896591) has the molecular formula C5H3F2N3O4 and a molecular weight of 207.09 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-nitropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(difluoromethyl)-3-nitropyrazole-5-carboxylic acid
PubChem CID50896591
Molecular FormulaC5H3F2N3O4
Molecular Weight207.09 g/mol
Exact Mass207.01
IUPAC Name1-(difluoromethyl)-3-nitropyrazole-5-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])nn1C(F)F
InChIInChI=1S/C5H3F2N3O4/c6-5(7)9-2(4(11)12)1-3(8-9)10(13)14/h1,5H,(H,11,12)
InChIKeyWMSRVPUDGZFSQI-UHFFFAOYSA-N
XLogP0.88
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.09
LogP ≤ 50.88
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

1-methyl-3-nitro-1H-pyrazole-5-carboxylic acid
CID 5200387
3-amino-1-methyl-1H-pyrazole-5-carboxylic acid
CID 5325687
1-methyl-5-nitro-1H-pyrazole-3-carboxylic acid
CID 25248697
methyl 1-methyl-3-nitro-1H-pyrazole-5-carboxylate
CID 18916504
ethyl 1-(difluoromethyl)-3-nitro-1H-pyrazole-5-carboxylate
CID 121374545
tert-butyl 1-(difluoromethyl)-3-nitro-1H-pyrazole-5-carboxylate
CID 121374646
2-(1,1,1-Trifluoro-3-nitropropan-2-yl)pyrazole-3-carboxylic acid
CID 129111756
[1-(2,2-Difluoroethyl)-5-methoxycarbonylpyrazol-3-yl]-methoxy-oxoazanium
CID 145427977
Methyl 1-(2,2-difluoroethyl)-5-nitropyrazole-3-carboxylate
CID 145428066
methyl 1-(2,2-difluoroethyl)-3-nitro-1H-pyrazole-5-carboxylate
CID 146569735
Ethyl 1-(2-fluoroethyl)-3-nitropyrazole-5-carboxylate
CID 177950341
Ethyl 1-(3,3-difluoro-2-oxopropyl)-3-nitropyrazole-5-carboxylate
CID 178715933

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3-nitropyrazole-5-carboxylic acid?
The IUPAC name of 1-(difluoromethyl)-3-nitropyrazole-5-carboxylic acid (CID 50896591) is 1-(difluoromethyl)-3-nitropyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(difluoromethyl)-3-nitropyrazole-5-carboxylic acid?
The canonical SMILES for 1-(difluoromethyl)-3-nitropyrazole-5-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])nn1C(F)F.
What is the InChIKey of 1-(difluoromethyl)-3-nitropyrazole-5-carboxylic acid?
The InChIKey is WMSRVPUDGZFSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F2N3O4/c6-5(7)9-2(4(11)12)1-3(8-9)10(13)14/h1,5H,(H,11,12).
What are the key properties of 1-(difluoromethyl)-3-nitropyrazole-5-carboxylic acid?
1-(difluoromethyl)-3-nitropyrazole-5-carboxylic acid has a molecular weight of 207.09 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-nitropyrazole-5-carboxylic acid is sourced from PubChem (CID 50896591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).