5-[4-(2,4-Dichlorophenyl)phenyl]-1-(2-hydroxyethyl)pyrazole-3-carboxylic acid

C18H14Cl2N2O3 — CID 44311478

IUPAC5-[4-(2,4-dichlorophenyl)phenyl]-1-(2-hydroxyethyl)pyrazole-3-carboxylic acid
SMILESC1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)C3=CC(=NN3CCO)C(=O)O
InChIInChI=1S/C18H14Cl2N2O3/c19-13-5-6-14(15(20)9-13)11-1-3-12(4-2-11)17-10-16(18(24)25)21-22(17)7-8-23/h1-6,9-10,23H,7-8H2,(H,24,25)
InChIKeyLDQUUHYSEIMRAJ-UHFFFAOYSA-N
MW377.20 g/mol
LogP3.90
Rot. Bonds5

About 5-[4-(2,4-Dichlorophenyl)phenyl]-1-(2-hydroxyethyl)pyrazole-3-carboxylic acid

5-[4-(2,4-Dichlorophenyl)phenyl]-1-(2-hydroxyethyl)pyrazole-3-carboxylic acid (PubChem CID 44311478) has the molecular formula C18H14Cl2N2O3 and a molecular weight of 377.20 g/mol. Its IUPAC name is 5-[4-(2,4-dichlorophenyl)phenyl]-1-(2-hydroxyethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2,4-Dichlorophenyl)phenyl]-1-(2-hydroxyethyl)pyrazole-3-carboxylic acid
PubChem CID44311478
Molecular FormulaC18H14Cl2N2O3
Molecular Weight377.20 g/mol
Exact Mass376.04
IUPAC Name5-[4-(2,4-dichlorophenyl)phenyl]-1-(2-hydroxyethyl)pyrazole-3-carboxylic acid
SMILESC1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)C3=CC(=NN3CCO)C(=O)O
InChIInChI=1S/C18H14Cl2N2O3/c19-13-5-6-14(15(20)9-13)11-1-3-12(4-2-11)17-10-16(18(24)25)21-22(17)7-8-23/h1-6,9-10,23H,7-8H2,(H,24,25)
InChIKeyLDQUUHYSEIMRAJ-UHFFFAOYSA-N
XLogP3.90
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity460

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.20
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,4-Dichlorophenyl)phenyl]-1-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-(2,4-Dichlorophenyl)phenyl]-1-(2-hydroxyethyl)pyrazole-3-carboxylic acid (CID 44311478) is 5-[4-(2,4-dichlorophenyl)phenyl]-1-(2-hydroxyethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-(2,4-Dichlorophenyl)phenyl]-1-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-(2,4-Dichlorophenyl)phenyl]-1-(2-hydroxyethyl)pyrazole-3-carboxylic acid is C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)C3=CC(=NN3CCO)C(=O)O.
What is the InChIKey of 5-[4-(2,4-Dichlorophenyl)phenyl]-1-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
The InChIKey is LDQUUHYSEIMRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3/c19-13-5-6-14(15(20)9-13)11-1-3-12(4-2-11)17-10-16(18(24)25)21-22(17)7-8-23/h1-6,9-10,23H,7-8H2,(H,24,25).
What are the key properties of 5-[4-(2,4-Dichlorophenyl)phenyl]-1-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
5-[4-(2,4-Dichlorophenyl)phenyl]-1-(2-hydroxyethyl)pyrazole-3-carboxylic acid has a molecular weight of 377.20 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,4-Dichlorophenyl)phenyl]-1-(2-hydroxyethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 44311478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).