1-(2,5-dichlorophenyl)-3-ethyl-5-phenylpyrazole-4-carboxylic acid

C18H14Cl2N2O2 — CID 3344991

IUPAC1-(2,5-dichlorophenyl)-3-ethyl-5-phenylpyrazole-4-carboxylic acid
SMILESCCc1nn(-c2cc(Cl)ccc2Cl)c(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C18H14Cl2N2O2/c1-2-14-16(18(23)24)17(11-6-4-3-5-7-11)22(21-14)15-10-12(19)8-9-13(15)20/h3-10H,2H2,1H3,(H,23,24)
InChIKeyGQWPRLUPNZDYKL-UHFFFAOYSA-N
MW361.23 g/mol
LogP5.11
Rot. Bonds4

About 1-(2,5-dichlorophenyl)-3-ethyl-5-phenylpyrazole-4-carboxylic acid

1-(2,5-dichlorophenyl)-3-ethyl-5-phenylpyrazole-4-carboxylic acid (PubChem CID 3344991) has the molecular formula C18H14Cl2N2O2 and a molecular weight of 361.23 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-ethyl-5-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-ethyl-5-phenylpyrazole-4-carboxylic acid
PubChem CID3344991
Molecular FormulaC18H14Cl2N2O2
Molecular Weight361.23 g/mol
Exact Mass360.04
IUPAC Name1-(2,5-dichlorophenyl)-3-ethyl-5-phenylpyrazole-4-carboxylic acid
SMILESCCc1nn(-c2cc(Cl)ccc2Cl)c(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C18H14Cl2N2O2/c1-2-14-16(18(23)24)17(11-6-4-3-5-7-11)22(21-14)15-10-12(19)8-9-13(15)20/h3-10H,2H2,1H3,(H,23,24)
InChIKeyGQWPRLUPNZDYKL-UHFFFAOYSA-N
XLogP5.11
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.23
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-ethyl-5-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-ethyl-5-phenylpyrazole-4-carboxylic acid (CID 3344991) is 1-(2,5-dichlorophenyl)-3-ethyl-5-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-ethyl-5-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-ethyl-5-phenylpyrazole-4-carboxylic acid is CCc1nn(-c2cc(Cl)ccc2Cl)c(-c2ccccc2)c1C(=O)O.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-ethyl-5-phenylpyrazole-4-carboxylic acid?
The InChIKey is GQWPRLUPNZDYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2/c1-2-14-16(18(23)24)17(11-6-4-3-5-7-11)22(21-14)15-10-12(19)8-9-13(15)20/h3-10H,2H2,1H3,(H,23,24).
What are the key properties of 1-(2,5-dichlorophenyl)-3-ethyl-5-phenylpyrazole-4-carboxylic acid?
1-(2,5-dichlorophenyl)-3-ethyl-5-phenylpyrazole-4-carboxylic acid has a molecular weight of 361.23 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-ethyl-5-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3344991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).