3-(3,4-dichlorophenyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid

C19H16Cl2N2O3 — CID 3805229

IUPAC3-(3,4-dichlorophenyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(-c2ccc(Cl)c(Cl)c2)nn1-c1ccc(OC)cc1
InChIInChI=1S/C19H16Cl2N2O3/c1-3-16-17(19(24)25)18(11-4-9-14(20)15(21)10-11)22-23(16)12-5-7-13(26-2)8-6-12/h4-10H,3H2,1-2H3,(H,24,25)
InChIKeyVPKMUIYAUUNLQZ-UHFFFAOYSA-N
MW391.25 g/mol
LogP5.12
Rot. Bonds5

About 3-(3,4-dichlorophenyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid

3-(3,4-dichlorophenyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid (PubChem CID 3805229) has the molecular formula C19H16Cl2N2O3 and a molecular weight of 391.25 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid
PubChem CID3805229
Molecular FormulaC19H16Cl2N2O3
Molecular Weight391.25 g/mol
Exact Mass390.05
IUPAC Name3-(3,4-dichlorophenyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(-c2ccc(Cl)c(Cl)c2)nn1-c1ccc(OC)cc1
InChIInChI=1S/C19H16Cl2N2O3/c1-3-16-17(19(24)25)18(11-4-9-14(20)15(21)10-11)22-23(16)12-5-7-13(26-2)8-6-12/h4-10H,3H2,1-2H3,(H,24,25)
InChIKeyVPKMUIYAUUNLQZ-UHFFFAOYSA-N
XLogP5.12
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.25
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-(3,4-dichlorophenyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid (CID 3805229) is 3-(3,4-dichlorophenyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(3,4-dichlorophenyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid is CCc1c(C(=O)O)c(-c2ccc(Cl)c(Cl)c2)nn1-c1ccc(OC)cc1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid?
The InChIKey is VPKMUIYAUUNLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3/c1-3-16-17(19(24)25)18(11-4-9-14(20)15(21)10-11)22-23(16)12-5-7-13(26-2)8-6-12/h4-10H,3H2,1-2H3,(H,24,25).
What are the key properties of 3-(3,4-dichlorophenyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid?
3-(3,4-dichlorophenyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid has a molecular weight of 391.25 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-5-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 3805229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).