1-(2,4-dichlorophenyl)-5-(5-fluorothiophen-2-yl)-4-methylpyrazole-3-carboxylic acid

C15H9Cl2FN2O2S — CID 69261033

IUPAC1-(2,4-dichlorophenyl)-5-(5-fluorothiophen-2-yl)-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(F)s1
InChIInChI=1S/C15H9Cl2FN2O2S/c1-7-13(15(21)22)19-20(10-3-2-8(16)6-9(10)17)14(7)11-4-5-12(18)23-11/h2-6H,1H3,(H,21,22)
InChIKeyITOTUGJLYZIRGN-UHFFFAOYSA-N
MW371.22 g/mol
LogP5.05
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-5-(5-fluorothiophen-2-yl)-4-methylpyrazole-3-carboxylic acid

1-(2,4-dichlorophenyl)-5-(5-fluorothiophen-2-yl)-4-methylpyrazole-3-carboxylic acid (PubChem CID 69261033) has the molecular formula C15H9Cl2FN2O2S and a molecular weight of 371.22 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-5-(5-fluorothiophen-2-yl)-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-5-(5-fluorothiophen-2-yl)-4-methylpyrazole-3-carboxylic acid
PubChem CID69261033
Molecular FormulaC15H9Cl2FN2O2S
Molecular Weight371.22 g/mol
Exact Mass369.97
IUPAC Name1-(2,4-dichlorophenyl)-5-(5-fluorothiophen-2-yl)-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(F)s1
InChIInChI=1S/C15H9Cl2FN2O2S/c1-7-13(15(21)22)19-20(10-3-2-8(16)6-9(10)17)14(7)11-4-5-12(18)23-11/h2-6H,1H3,(H,21,22)
InChIKeyITOTUGJLYZIRGN-UHFFFAOYSA-N
XLogP5.05
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.22
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-5-(5-fluorothiophen-2-yl)-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(2,4-dichlorophenyl)-5-(5-fluorothiophen-2-yl)-4-methylpyrazole-3-carboxylic acid (CID 69261033) is 1-(2,4-dichlorophenyl)-5-(5-fluorothiophen-2-yl)-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-5-(5-fluorothiophen-2-yl)-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2,4-dichlorophenyl)-5-(5-fluorothiophen-2-yl)-4-methylpyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(F)s1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-5-(5-fluorothiophen-2-yl)-4-methylpyrazole-3-carboxylic acid?
The InChIKey is ITOTUGJLYZIRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2FN2O2S/c1-7-13(15(21)22)19-20(10-3-2-8(16)6-9(10)17)14(7)11-4-5-12(18)23-11/h2-6H,1H3,(H,21,22).
What are the key properties of 1-(2,4-dichlorophenyl)-5-(5-fluorothiophen-2-yl)-4-methylpyrazole-3-carboxylic acid?
1-(2,4-dichlorophenyl)-5-(5-fluorothiophen-2-yl)-4-methylpyrazole-3-carboxylic acid has a molecular weight of 371.22 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-5-(5-fluorothiophen-2-yl)-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 69261033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).