1-(2,4-dichloro-6-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid

C10H5Cl2N3O5 — CID 43381249

IUPAC1-(2,4-dichloro-6-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2c(Cl)cc(Cl)cc2[N+](=O)[O-])cc1O
InChIInChI=1S/C10H5Cl2N3O5/c11-4-1-5(12)9(6(2-4)15(19)20)14-3-7(16)8(13-14)10(17)18/h1-3,16H,(H,17,18)
InChIKeyNGLJWVAOGZTTIS-UHFFFAOYSA-N
MW318.07 g/mol
LogP2.49
Rot. Bonds3

About 1-(2,4-dichloro-6-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid

1-(2,4-dichloro-6-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid (PubChem CID 43381249) has the molecular formula C10H5Cl2N3O5 and a molecular weight of 318.07 g/mol. Its IUPAC name is 1-(2,4-dichloro-6-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dichloro-6-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid
PubChem CID43381249
Molecular FormulaC10H5Cl2N3O5
Molecular Weight318.07 g/mol
Exact Mass316.96
IUPAC Name1-(2,4-dichloro-6-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2c(Cl)cc(Cl)cc2[N+](=O)[O-])cc1O
InChIInChI=1S/C10H5Cl2N3O5/c11-4-1-5(12)9(6(2-4)15(19)20)14-3-7(16)8(13-14)10(17)18/h1-3,16H,(H,17,18)
InChIKeyNGLJWVAOGZTTIS-UHFFFAOYSA-N
XLogP2.49
TPSA118.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.07
LogP ≤ 52.49
H-Bond Donors ≤ 52
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-(3-chloro-4-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 82865004
1-(5-chloro-2-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 43381233
1-(2-chloro-4-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 43381235
1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-4-hydroxypyrazole-3-carboxylic acid
CID 65475698
3-[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460478
[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]methanamine
CID 62056002
1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 63952807
1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-hydroxypyrazole-3-carboxylic acid
CID 65475890
1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid
CID 107346991
1-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 82865897
(2,4-dichloro-6-nitrophenyl)methyl hydrogen carbonate
CID 54049022
1,4-dinitropyrazole-3-carboxylic acid
CID 19620662

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-6-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid?
The IUPAC name of 1-(2,4-dichloro-6-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid (CID 43381249) is 1-(2,4-dichloro-6-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-dichloro-6-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2,4-dichloro-6-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid is O=C(O)c1nn(-c2c(Cl)cc(Cl)cc2[N+](=O)[O-])cc1O.
What is the InChIKey of 1-(2,4-dichloro-6-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid?
The InChIKey is NGLJWVAOGZTTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2N3O5/c11-4-1-5(12)9(6(2-4)15(19)20)14-3-7(16)8(13-14)10(17)18/h1-3,16H,(H,17,18).
What are the key properties of 1-(2,4-dichloro-6-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid?
1-(2,4-dichloro-6-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid has a molecular weight of 318.07 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-6-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid is sourced from PubChem (CID 43381249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).