5-(2'',4''-Dichloro-biphenyl-4-yl)-1-ethyl-1H-pyrazole-3-carboxylic acid

C18H14Cl2N2O2 — CID 44311410

IUPAC5-[4-(2,4-dichlorophenyl)phenyl]-1-ethylpyrazole-3-carboxylic acid
SMILESCCN1C(=CC(=N1)C(=O)O)C2=CC=C(C=C2)C3=C(C=C(C=C3)Cl)Cl
InChIInChI=1S/C18H14Cl2N2O2/c1-2-22-17(10-16(21-22)18(23)24)12-5-3-11(4-6-12)14-8-7-13(19)9-15(14)20/h3-10H,2H2,1H3,(H,23,24)
InChIKeyYXLFQADORAOUEZ-UHFFFAOYSA-N
MW361.20 g/mol
LogP4.90
Rot. Bonds4

About 5-(2'',4''-Dichloro-biphenyl-4-yl)-1-ethyl-1H-pyrazole-3-carboxylic acid

5-(2'',4''-Dichloro-biphenyl-4-yl)-1-ethyl-1H-pyrazole-3-carboxylic acid (PubChem CID 44311410) has the molecular formula C18H14Cl2N2O2 and a molecular weight of 361.20 g/mol. Its IUPAC name is 5-[4-(2,4-dichlorophenyl)phenyl]-1-ethylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2'',4''-Dichloro-biphenyl-4-yl)-1-ethyl-1H-pyrazole-3-carboxylic acid
PubChem CID44311410
Molecular FormulaC18H14Cl2N2O2
Molecular Weight361.20 g/mol
Exact Mass360.04
IUPAC Name5-[4-(2,4-dichlorophenyl)phenyl]-1-ethylpyrazole-3-carboxylic acid
SMILESCCN1C(=CC(=N1)C(=O)O)C2=CC=C(C=C2)C3=C(C=C(C=C3)Cl)Cl
InChIInChI=1S/C18H14Cl2N2O2/c1-2-22-17(10-16(21-22)18(23)24)12-5-3-11(4-6-12)14-8-7-13(19)9-15(14)20/h3-10H,2H2,1H3,(H,23,24)
InChIKeyYXLFQADORAOUEZ-UHFFFAOYSA-N
XLogP4.90
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity443

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 39562
CID 39562
CID 68679
CID 68679
CID 100493
CID 100493
CID 1477243
CID 1477243
CID 1477238
CID 1477238
CID 1477240
CID 1477240
CID 1477270
CID 1477270
CID 3269951
CID 3269951
CID 44311523
CID 44311523
CID 44311665
CID 44311665
CID 44311687
CID 44311687
CID 44311709
CID 44311709

Frequently Asked Questions

What is the IUPAC name of 5-(2'',4''-Dichloro-biphenyl-4-yl)-1-ethyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-(2'',4''-Dichloro-biphenyl-4-yl)-1-ethyl-1H-pyrazole-3-carboxylic acid (CID 44311410) is 5-[4-(2,4-dichlorophenyl)phenyl]-1-ethylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2'',4''-Dichloro-biphenyl-4-yl)-1-ethyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2'',4''-Dichloro-biphenyl-4-yl)-1-ethyl-1H-pyrazole-3-carboxylic acid is CCN1C(=CC(=N1)C(=O)O)C2=CC=C(C=C2)C3=C(C=C(C=C3)Cl)Cl.
What is the InChIKey of 5-(2'',4''-Dichloro-biphenyl-4-yl)-1-ethyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is YXLFQADORAOUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2/c1-2-22-17(10-16(21-22)18(23)24)12-5-3-11(4-6-12)14-8-7-13(19)9-15(14)20/h3-10H,2H2,1H3,(H,23,24).
What are the key properties of 5-(2'',4''-Dichloro-biphenyl-4-yl)-1-ethyl-1H-pyrazole-3-carboxylic acid?
5-(2'',4''-Dichloro-biphenyl-4-yl)-1-ethyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 361.20 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2'',4''-Dichloro-biphenyl-4-yl)-1-ethyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 44311410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).