1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid

C12H9F2N3O4 — CID 107345653

IUPAC1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(CC(F)(F)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9F2N3O4/c13-12(14,8-4-2-1-3-5-8)7-16-6-9(17(20)21)10(15-16)11(18)19/h1-6H,7H2,(H,18,19)
InChIKeyQWTZFQOUENXHBY-UHFFFAOYSA-N
MW297.22 g/mol
LogP2.28
Rot. Bonds5

About 1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid

1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid (PubChem CID 107345653) has the molecular formula C12H9F2N3O4 and a molecular weight of 297.22 g/mol. Its IUPAC name is 1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid
PubChem CID107345653
Molecular FormulaC12H9F2N3O4
Molecular Weight297.22 g/mol
Exact Mass297.06
IUPAC Name1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(CC(F)(F)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9F2N3O4/c13-12(14,8-4-2-1-3-5-8)7-16-6-9(17(20)21)10(15-16)11(18)19/h1-6H,7H2,(H,18,19)
InChIKeyQWTZFQOUENXHBY-UHFFFAOYSA-N
XLogP2.28
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 52.28
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-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid
CID 107345719
4-nitro-1-[2-(2-oxo-1-pyridinyl)ethyl]pyrazole-3-carboxylic acid
CID 107345651
4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid
CID 107345681
1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid
CID 107345734
1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345636
1-[(2-chloro-3-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345696
1,4-dinitropyrazole-3-carboxylic acid
CID 19620662
1-[(3-chloro-4-fluorophenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618872
1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid
CID 107345739
3,3,3-trifluoro-1-(4-nitro-1-phenylpyrazol-3-yl)propan-1-one
CID 176706004
1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345702

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid (CID 107345653) is 1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid is O=C(O)c1nn(CC(F)(F)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid?
The InChIKey is QWTZFQOUENXHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O4/c13-12(14,8-4-2-1-3-5-8)7-16-6-9(17(20)21)10(15-16)11(18)19/h1-6H,7H2,(H,18,19).
What are the key properties of 1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid?
1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid has a molecular weight of 297.22 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 107345653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).