4-chloro-1-[(4-nitrophenoxy)methyl]pyrazole-3-carboxylic acid

C11H8ClN3O5 — CID 19618781

IUPAC4-chloro-1-[(4-nitrophenoxy)methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(COc2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C11H8ClN3O5/c12-9-5-14(13-10(9)11(16)17)6-20-8-3-1-7(2-4-8)15(18)19/h1-5H,6H2,(H,16,17)
InChIKeyYKDDZLMVKXDBRH-UHFFFAOYSA-N
MW297.65 g/mol
LogP2.18
Rot. Bonds5

About 4-chloro-1-[(4-nitrophenoxy)methyl]pyrazole-3-carboxylic acid

4-chloro-1-[(4-nitrophenoxy)methyl]pyrazole-3-carboxylic acid (PubChem CID 19618781) has the molecular formula C11H8ClN3O5 and a molecular weight of 297.65 g/mol. Its IUPAC name is 4-chloro-1-[(4-nitrophenoxy)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-[(4-nitrophenoxy)methyl]pyrazole-3-carboxylic acid
PubChem CID19618781
Molecular FormulaC11H8ClN3O5
Molecular Weight297.65 g/mol
Exact Mass297.02
IUPAC Name4-chloro-1-[(4-nitrophenoxy)methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(COc2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C11H8ClN3O5/c12-9-5-14(13-10(9)11(16)17)6-20-8-3-1-7(2-4-8)15(18)19/h1-5H,6H2,(H,16,17)
InChIKeyYKDDZLMVKXDBRH-UHFFFAOYSA-N
XLogP2.18
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.65
LogP ≤ 52.18
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

4-chloro-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 7017348
4-chloro-1-[(4-ethoxyphenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618755
1-[(3-chloro-4-fluorophenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618872
4-chloro-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618765
4-chloro-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618768
4-chloro-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618737
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618862
4-chloro-1-[(4-methylphenoxy)methyl]pyrazole-3-carbohydrazide
CID 19618842
1-[(4-chlorophenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide
CID 19280428
1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19271313
4-chloro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618748
4-chloro-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbohydrazide
CID 19618822

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(4-nitrophenoxy)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-chloro-1-[(4-nitrophenoxy)methyl]pyrazole-3-carboxylic acid (CID 19618781) is 4-chloro-1-[(4-nitrophenoxy)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-1-[(4-nitrophenoxy)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-1-[(4-nitrophenoxy)methyl]pyrazole-3-carboxylic acid is O=C(O)c1nn(COc2ccc([N+](=O)[O-])cc2)cc1Cl.
What is the InChIKey of 4-chloro-1-[(4-nitrophenoxy)methyl]pyrazole-3-carboxylic acid?
The InChIKey is YKDDZLMVKXDBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O5/c12-9-5-14(13-10(9)11(16)17)6-20-8-3-1-7(2-4-8)15(18)19/h1-5H,6H2,(H,16,17).
What are the key properties of 4-chloro-1-[(4-nitrophenoxy)methyl]pyrazole-3-carboxylic acid?
4-chloro-1-[(4-nitrophenoxy)methyl]pyrazole-3-carboxylic acid has a molecular weight of 297.65 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(4-nitrophenoxy)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19618781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).