5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid

C12H10ClN3O5 — CID 61031664

IUPAC5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Oc2ccc([N+](=O)[O-])cc2Cl)c1C(=O)O
InChIInChI=1S/C12H10ClN3O5/c1-6-10(12(17)18)11(15(2)14-6)21-9-4-3-7(16(19)20)5-8(9)13/h3-5H,1-2H3,(H,17,18)
InChIKeyKZBNAYJJHDZUKJ-UHFFFAOYSA-N
MW311.68 g/mol
LogP2.78
Rot. Bonds4

About 5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid

5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 61031664) has the molecular formula C12H10ClN3O5 and a molecular weight of 311.68 g/mol. Its IUPAC name is 5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID61031664
Molecular FormulaC12H10ClN3O5
Molecular Weight311.68 g/mol
Exact Mass311.03
IUPAC Name5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Oc2ccc([N+](=O)[O-])cc2Cl)c1C(=O)O
InChIInChI=1S/C12H10ClN3O5/c1-6-10(12(17)18)11(15(2)14-6)21-9-4-3-7(16(19)20)5-8(9)13/h3-5H,1-2H3,(H,17,18)
InChIKeyKZBNAYJJHDZUKJ-UHFFFAOYSA-N
XLogP2.78
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.68
LogP ≤ 52.78
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

1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid
CID 61031648
[4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate
CID 12912162
5-(2-chloro-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63991369
5-(2-cyanophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 28952426
3-(2-chloro-4-nitrophenoxy)-1-methylpyrazole
CID 166540212
(2-chloro-4-nitrophenyl) acetate
CID 14345185
4-[1-[[5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethenyl]benzoic acid
CID 163413410
[5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 62111459
4-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole
CID 61031939
5-(2-iodophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 43479782
5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 55243667
4-chloro-2-(2-chloro-4-nitrophenoxy)benzoic acid
CID 61395911

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid (CID 61031664) is 5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid is Cc1nn(C)c(Oc2ccc([N+](=O)[O-])cc2Cl)c1C(=O)O.
What is the InChIKey of 5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is KZBNAYJJHDZUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O5/c1-6-10(12(17)18)11(15(2)14-6)21-9-4-3-7(16(19)20)5-8(9)13/h3-5H,1-2H3,(H,17,18).
What are the key properties of 5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid?
5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 311.68 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 61031664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).