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

C11H7ClFN3O5 — CID 19618872

IUPAC1-[(3-chloro-4-fluorophenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(COc2ccc(F)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7ClFN3O5/c12-7-3-6(1-2-8(7)13)21-5-15-4-9(16(19)20)10(14-15)11(17)18/h1-4H,5H2,(H,17,18)
InChIKeyCTSCSZQTIGYIEJ-UHFFFAOYSA-N
MW315.64 g/mol
LogP2.32
Rot. Bonds5

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

1-[(3-chloro-4-fluorophenoxy)methyl]-4-nitropyrazole-3-carboxylic acid (PubChem CID 19618872) has the molecular formula C11H7ClFN3O5 and a molecular weight of 315.64 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenoxy)methyl]-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
PubChem CID19618872
Molecular FormulaC11H7ClFN3O5
Molecular Weight315.64 g/mol
Exact Mass315.01
IUPAC Name1-[(3-chloro-4-fluorophenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(COc2ccc(F)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7ClFN3O5/c12-7-3-6(1-2-8(7)13)21-5-15-4-9(16(19)20)10(14-15)11(17)18/h1-4H,5H2,(H,17,18)
InChIKeyCTSCSZQTIGYIEJ-UHFFFAOYSA-N
XLogP2.32
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.64
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618862
1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 7017307
4-chloro-1-[(4-nitrophenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618781
4-chloro-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 7017348
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-[(3-methyl-5-propan-2-ylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618869
1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345631
4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid
CID 107345719
1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345653
4-chloro-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618737
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenoxy)methyl]-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-[(3-chloro-4-fluorophenoxy)methyl]-4-nitropyrazole-3-carboxylic acid (CID 19618872) is 1-[(3-chloro-4-fluorophenoxy)methyl]-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenoxy)methyl]-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-4-fluorophenoxy)methyl]-4-nitropyrazole-3-carboxylic acid is O=C(O)c1nn(COc2ccc(F)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(3-chloro-4-fluorophenoxy)methyl]-4-nitropyrazole-3-carboxylic acid?
The InChIKey is CTSCSZQTIGYIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFN3O5/c12-7-3-6(1-2-8(7)13)21-5-15-4-9(16(19)20)10(14-15)11(17)18/h1-4H,5H2,(H,17,18).
What are the key properties of 1-[(3-chloro-4-fluorophenoxy)methyl]-4-nitropyrazole-3-carboxylic acid?
1-[(3-chloro-4-fluorophenoxy)methyl]-4-nitropyrazole-3-carboxylic acid has a molecular weight of 315.64 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenoxy)methyl]-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 19618872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).