1-(3-chloro-2,4-diethylphenyl)-5-phenylpyrazole-3-carboxylic acid

C20H19ClN2O2 — CID 175010005

IUPAC1-(3-chloro-2,4-diethylphenyl)-5-phenylpyrazole-3-carboxylic acid
SMILESCCc1ccc(-n2nc(C(=O)O)cc2-c2ccccc2)c(CC)c1Cl
InChIInChI=1S/C20H19ClN2O2/c1-3-13-10-11-17(15(4-2)19(13)21)23-18(12-16(22-23)20(24)25)14-8-6-5-7-9-14/h5-12H,3-4H2,1-2H3,(H,24,25)
InChIKeyJUUJQUQQZYZIAZ-UHFFFAOYSA-N
MW354.84 g/mol
LogP5.02
Rot. Bonds5

About 1-(3-chloro-2,4-diethylphenyl)-5-phenylpyrazole-3-carboxylic acid

1-(3-chloro-2,4-diethylphenyl)-5-phenylpyrazole-3-carboxylic acid (PubChem CID 175010005) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 1-(3-chloro-2,4-diethylphenyl)-5-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2,4-diethylphenyl)-5-phenylpyrazole-3-carboxylic acid
PubChem CID175010005
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name1-(3-chloro-2,4-diethylphenyl)-5-phenylpyrazole-3-carboxylic acid
SMILESCCc1ccc(-n2nc(C(=O)O)cc2-c2ccccc2)c(CC)c1Cl
InChIInChI=1S/C20H19ClN2O2/c1-3-13-10-11-17(15(4-2)19(13)21)23-18(12-16(22-23)20(24)25)14-8-6-5-7-9-14/h5-12H,3-4H2,1-2H3,(H,24,25)
InChIKeyJUUJQUQQZYZIAZ-UHFFFAOYSA-N
XLogP5.02
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.84
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,4-diethylphenyl)-5-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-2,4-diethylphenyl)-5-phenylpyrazole-3-carboxylic acid (CID 175010005) is 1-(3-chloro-2,4-diethylphenyl)-5-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2,4-diethylphenyl)-5-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2,4-diethylphenyl)-5-phenylpyrazole-3-carboxylic acid is CCc1ccc(-n2nc(C(=O)O)cc2-c2ccccc2)c(CC)c1Cl.
What is the InChIKey of 1-(3-chloro-2,4-diethylphenyl)-5-phenylpyrazole-3-carboxylic acid?
The InChIKey is JUUJQUQQZYZIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-3-13-10-11-17(15(4-2)19(13)21)23-18(12-16(22-23)20(24)25)14-8-6-5-7-9-14/h5-12H,3-4H2,1-2H3,(H,24,25).
What are the key properties of 1-(3-chloro-2,4-diethylphenyl)-5-phenylpyrazole-3-carboxylic acid?
1-(3-chloro-2,4-diethylphenyl)-5-phenylpyrazole-3-carboxylic acid has a molecular weight of 354.84 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,4-diethylphenyl)-5-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 175010005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).