1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylthiophen-2-yl)pyrazole-3-carboxylic acid

C17H14Cl2N2O2S — CID 11552656

IUPAC1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylthiophen-2-yl)pyrazole-3-carboxylic acid
SMILESCCc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1cc(C)cs1
InChIInChI=1S/C17H14Cl2N2O2S/c1-3-11-15(17(22)23)20-21(13-5-4-10(18)7-12(13)19)16(11)14-6-9(2)8-24-14/h4-8H,3H2,1-2H3,(H,22,23)
InChIKeyBCJSBFNNGZIARV-UHFFFAOYSA-N
MW381.28 g/mol
LogP5.48
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylthiophen-2-yl)pyrazole-3-carboxylic acid

1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylthiophen-2-yl)pyrazole-3-carboxylic acid (PubChem CID 11552656) has the molecular formula C17H14Cl2N2O2S and a molecular weight of 381.28 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylthiophen-2-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylthiophen-2-yl)pyrazole-3-carboxylic acid
PubChem CID11552656
Molecular FormulaC17H14Cl2N2O2S
Molecular Weight381.28 g/mol
Exact Mass380.02
IUPAC Name1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylthiophen-2-yl)pyrazole-3-carboxylic acid
SMILESCCc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1cc(C)cs1
InChIInChI=1S/C17H14Cl2N2O2S/c1-3-11-15(17(22)23)20-21(13-5-4-10(18)7-12(13)19)16(11)14-6-9(2)8-24-14/h4-8H,3H2,1-2H3,(H,22,23)
InChIKeyBCJSBFNNGZIARV-UHFFFAOYSA-N
XLogP5.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.28
LogP ≤ 55.48
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)-4-ethyl-5-(4-methylthiophen-2-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylthiophen-2-yl)pyrazole-3-carboxylic acid (CID 11552656) is 1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylthiophen-2-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylthiophen-2-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylthiophen-2-yl)pyrazole-3-carboxylic acid is CCc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1cc(C)cs1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylthiophen-2-yl)pyrazole-3-carboxylic acid?
The InChIKey is BCJSBFNNGZIARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2S/c1-3-11-15(17(22)23)20-21(13-5-4-10(18)7-12(13)19)16(11)14-6-9(2)8-24-14/h4-8H,3H2,1-2H3,(H,22,23).
What are the key properties of 1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylthiophen-2-yl)pyrazole-3-carboxylic acid?
1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylthiophen-2-yl)pyrazole-3-carboxylic acid has a molecular weight of 381.28 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylthiophen-2-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 11552656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).