1-[(2-chloro-3-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid

C11H7ClFN3O4 — CID 107345696

IUPAC1-[(2-chloro-3-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(Cc2cccc(F)c2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7ClFN3O4/c12-9-6(2-1-3-7(9)13)4-15-5-8(16(19)20)10(14-15)11(17)18/h1-3,5H,4H2,(H,17,18)
InChIKeyBPXKNCNHBRHKPS-UHFFFAOYSA-N
MW299.65 g/mol
LogP2.33
Rot. Bonds4

About 1-[(2-chloro-3-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid

1-[(2-chloro-3-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid (PubChem CID 107345696) has the molecular formula C11H7ClFN3O4 and a molecular weight of 299.65 g/mol. Its IUPAC name is 1-[(2-chloro-3-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-3-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
PubChem CID107345696
Molecular FormulaC11H7ClFN3O4
Molecular Weight299.65 g/mol
Exact Mass299.01
IUPAC Name1-[(2-chloro-3-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(Cc2cccc(F)c2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7ClFN3O4/c12-9-6(2-1-3-7(9)13)4-15-5-8(16(19)20)10(14-15)11(17)18/h1-3,5H,4H2,(H,17,18)
InChIKeyBPXKNCNHBRHKPS-UHFFFAOYSA-N
XLogP2.33
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.65
LogP ≤ 52.33
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-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345631
1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345636
1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345602
1-[(3-chloro-4-fluorophenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618872
1-[(3-carbamoylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345726
1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345653
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid
CID 107345681
1-[(2-fluorophenyl)methyl]-3-nitropyrazole-4-carboxylic acid
CID 122171724
1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid
CID 107345734
1-[(2-fluorophenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 86815511
4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid
CID 107345720

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-3-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid (CID 107345696) is 1-[(2-chloro-3-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-3-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-3-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid is O=C(O)c1nn(Cc2cccc(F)c2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-chloro-3-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid?
The InChIKey is BPXKNCNHBRHKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFN3O4/c12-9-6(2-1-3-7(9)13)4-15-5-8(16(19)20)10(14-15)11(17)18/h1-3,5H,4H2,(H,17,18).
What are the key properties of 1-[(2-chloro-3-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid?
1-[(2-chloro-3-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid has a molecular weight of 299.65 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 107345696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).