5-(4-chloro-3-methylphenyl)-1-[1-(3,4-dichlorophenyl)ethyl]pyrazole-3-carboxylic acid

C19H15Cl3N2O2 — CID 67566661

IUPAC5-(4-chloro-3-methylphenyl)-1-[1-(3,4-dichlorophenyl)ethyl]pyrazole-3-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)nn2C(C)c2ccc(Cl)c(Cl)c2)ccc1Cl
InChIInChI=1S/C19H15Cl3N2O2/c1-10-7-13(4-5-14(10)20)18-9-17(19(25)26)23-24(18)11(2)12-3-6-15(21)16(22)8-12/h3-9,11H,1-2H3,(H,25,26)
InChIKeyWREDCIGTSJJZOP-UHFFFAOYSA-N
MW409.70 g/mol
LogP6.13
Rot. Bonds4

About 5-(4-chloro-3-methylphenyl)-1-[1-(3,4-dichlorophenyl)ethyl]pyrazole-3-carboxylic acid

5-(4-chloro-3-methylphenyl)-1-[1-(3,4-dichlorophenyl)ethyl]pyrazole-3-carboxylic acid (PubChem CID 67566661) has the molecular formula C19H15Cl3N2O2 and a molecular weight of 409.70 g/mol. Its IUPAC name is 5-(4-chloro-3-methylphenyl)-1-[1-(3,4-dichlorophenyl)ethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chloro-3-methylphenyl)-1-[1-(3,4-dichlorophenyl)ethyl]pyrazole-3-carboxylic acid
PubChem CID67566661
Molecular FormulaC19H15Cl3N2O2
Molecular Weight409.70 g/mol
Exact Mass408.02
IUPAC Name5-(4-chloro-3-methylphenyl)-1-[1-(3,4-dichlorophenyl)ethyl]pyrazole-3-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)nn2C(C)c2ccc(Cl)c(Cl)c2)ccc1Cl
InChIInChI=1S/C19H15Cl3N2O2/c1-10-7-13(4-5-14(10)20)18-9-17(19(25)26)23-24(18)11(2)12-3-6-15(21)16(22)8-12/h3-9,11H,1-2H3,(H,25,26)
InChIKeyWREDCIGTSJJZOP-UHFFFAOYSA-N
XLogP6.13
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.70
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-methylphenyl)-1-[1-(3,4-dichlorophenyl)ethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-(4-chloro-3-methylphenyl)-1-[1-(3,4-dichlorophenyl)ethyl]pyrazole-3-carboxylic acid (CID 67566661) is 5-(4-chloro-3-methylphenyl)-1-[1-(3,4-dichlorophenyl)ethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-chloro-3-methylphenyl)-1-[1-(3,4-dichlorophenyl)ethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(4-chloro-3-methylphenyl)-1-[1-(3,4-dichlorophenyl)ethyl]pyrazole-3-carboxylic acid is Cc1cc(-c2cc(C(=O)O)nn2C(C)c2ccc(Cl)c(Cl)c2)ccc1Cl.
What is the InChIKey of 5-(4-chloro-3-methylphenyl)-1-[1-(3,4-dichlorophenyl)ethyl]pyrazole-3-carboxylic acid?
The InChIKey is WREDCIGTSJJZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N2O2/c1-10-7-13(4-5-14(10)20)18-9-17(19(25)26)23-24(18)11(2)12-3-6-15(21)16(22)8-12/h3-9,11H,1-2H3,(H,25,26).
What are the key properties of 5-(4-chloro-3-methylphenyl)-1-[1-(3,4-dichlorophenyl)ethyl]pyrazole-3-carboxylic acid?
5-(4-chloro-3-methylphenyl)-1-[1-(3,4-dichlorophenyl)ethyl]pyrazole-3-carboxylic acid has a molecular weight of 409.70 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-methylphenyl)-1-[1-(3,4-dichlorophenyl)ethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 67566661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).