3-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-5-carboxylic acid

C17H11Cl2FN2O3 — CID 3805567

IUPAC3-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-5-carboxylic acid
SMILESCOc1ccccc1-n1nc(-c2cc(F)c(Cl)cc2Cl)cc1C(=O)O
InChIInChI=1S/C17H11Cl2FN2O3/c1-25-16-5-3-2-4-14(16)22-15(17(23)24)8-13(21-22)9-6-12(20)11(19)7-10(9)18/h2-8H,1H3,(H,23,24)
InChIKeyWCQSKPFVOUYREI-UHFFFAOYSA-N
MW381.19 g/mol
LogP4.69
Rot. Bonds4

About 3-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-5-carboxylic acid

3-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-5-carboxylic acid (PubChem CID 3805567) has the molecular formula C17H11Cl2FN2O3 and a molecular weight of 381.19 g/mol. Its IUPAC name is 3-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-5-carboxylic acid
PubChem CID3805567
Molecular FormulaC17H11Cl2FN2O3
Molecular Weight381.19 g/mol
Exact Mass380.01
IUPAC Name3-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-5-carboxylic acid
SMILESCOc1ccccc1-n1nc(-c2cc(F)c(Cl)cc2Cl)cc1C(=O)O
InChIInChI=1S/C17H11Cl2FN2O3/c1-25-16-5-3-2-4-14(16)22-15(17(23)24)8-13(21-22)9-6-12(20)11(19)7-10(9)18/h2-8H,1H3,(H,23,24)
InChIKeyWCQSKPFVOUYREI-UHFFFAOYSA-N
XLogP4.69
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-5-carboxylic acid (CID 3805567) is 3-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-5-carboxylic acid is COc1ccccc1-n1nc(-c2cc(F)c(Cl)cc2Cl)cc1C(=O)O.
What is the InChIKey of 3-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-5-carboxylic acid?
The InChIKey is WCQSKPFVOUYREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN2O3/c1-25-16-5-3-2-4-14(16)22-15(17(23)24)8-13(21-22)9-6-12(20)11(19)7-10(9)18/h2-8H,1H3,(H,23,24).
What are the key properties of 3-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-5-carboxylic acid?
3-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-5-carboxylic acid has a molecular weight of 381.19 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 3805567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).