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

C17H9Cl2N3O2 — CID 118735618

IUPAC5-(4-cyanophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESN#Cc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H9Cl2N3O2/c18-13-6-5-12(7-14(13)19)22-16(8-15(21-22)17(23)24)11-3-1-10(9-20)2-4-11/h1-8H,(H,23,24)
InChIKeyJAQLTDFTXZMCCL-UHFFFAOYSA-N
MW358.18 g/mol
LogP4.42
Rot. Bonds3

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

5-(4-cyanophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (PubChem CID 118735618) has the molecular formula C17H9Cl2N3O2 and a molecular weight of 358.18 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-cyanophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
PubChem CID118735618
Molecular FormulaC17H9Cl2N3O2
Molecular Weight358.18 g/mol
Exact Mass357.01
IUPAC Name5-(4-cyanophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESN#Cc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H9Cl2N3O2/c18-13-6-5-12(7-14(13)19)22-16(8-15(21-22)17(23)24)11-3-1-10(9-20)2-4-11/h1-8H,(H,23,24)
InChIKeyJAQLTDFTXZMCCL-UHFFFAOYSA-N
XLogP4.42
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-(4-cyanophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (CID 118735618) is 5-(4-cyanophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-cyanophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(4-cyanophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is N#Cc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 5-(4-cyanophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is JAQLTDFTXZMCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2N3O2/c18-13-6-5-12(7-14(13)19)22-16(8-15(21-22)17(23)24)11-3-1-10(9-20)2-4-11/h1-8H,(H,23,24).
What are the key properties of 5-(4-cyanophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
5-(4-cyanophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 358.18 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 118735618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).