1-(4-bromophenyl)-3-(4-cyanophenyl)-5-ethylpyrazole-4-carboxylic acid

C19H14BrN3O2 — CID 3328860

IUPAC1-(4-bromophenyl)-3-(4-cyanophenyl)-5-ethylpyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(-c2ccc(C#N)cc2)nn1-c1ccc(Br)cc1
InChIInChI=1S/C19H14BrN3O2/c1-2-16-17(19(24)25)18(13-5-3-12(11-21)4-6-13)22-23(16)15-9-7-14(20)8-10-15/h3-10H,2H2,1H3,(H,24,25)
InChIKeyHHDYPZGQRYYDPR-UHFFFAOYSA-N
MW396.24 g/mol
LogP4.43
Rot. Bonds4

About 1-(4-bromophenyl)-3-(4-cyanophenyl)-5-ethylpyrazole-4-carboxylic acid

1-(4-bromophenyl)-3-(4-cyanophenyl)-5-ethylpyrazole-4-carboxylic acid (PubChem CID 3328860) has the molecular formula C19H14BrN3O2 and a molecular weight of 396.24 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-cyanophenyl)-5-ethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-cyanophenyl)-5-ethylpyrazole-4-carboxylic acid
PubChem CID3328860
Molecular FormulaC19H14BrN3O2
Molecular Weight396.24 g/mol
Exact Mass395.03
IUPAC Name1-(4-bromophenyl)-3-(4-cyanophenyl)-5-ethylpyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(-c2ccc(C#N)cc2)nn1-c1ccc(Br)cc1
InChIInChI=1S/C19H14BrN3O2/c1-2-16-17(19(24)25)18(13-5-3-12(11-21)4-6-13)22-23(16)15-9-7-14(20)8-10-15/h3-10H,2H2,1H3,(H,24,25)
InChIKeyHHDYPZGQRYYDPR-UHFFFAOYSA-N
XLogP4.43
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-3-(3,4-dichlorophenyl)-5-ethylpyrazole-4-carboxylic acid
CID 3287725
3-(4-bromophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3795495
3-(4-cyanophenyl)-1-(4-methoxyphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 3849112
1-(4-cyanophenyl)-3-(2,2-dimethylpropyl)-5-propylpyrazole-4-carboxylic acid
CID 3612633
3-(3,5-dichlorophenyl)-5-ethyl-1-phenylpyrazole-4-carboxylic acid
CID 3846496
3-(4-fluorophenyl)-1-phenyl-5-propylpyrazole-4-carboxylic acid
CID 3796959
methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate
CID 135064086
dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate
CID 135064497
1-(4-chlorophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid
CID 3796958
1-(4-methoxyphenyl)-3-(4-phenylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3844950
1-(4-chlorophenyl)-5-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 3748516
3-(3,4-dichlorophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3798978

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4-cyanophenyl)-5-ethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)-3-(4-cyanophenyl)-5-ethylpyrazole-4-carboxylic acid (CID 3328860) is 1-(4-bromophenyl)-3-(4-cyanophenyl)-5-ethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-cyanophenyl)-5-ethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-cyanophenyl)-5-ethylpyrazole-4-carboxylic acid is CCc1c(C(=O)O)c(-c2ccc(C#N)cc2)nn1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-cyanophenyl)-5-ethylpyrazole-4-carboxylic acid?
The InChIKey is HHDYPZGQRYYDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O2/c1-2-16-17(19(24)25)18(13-5-3-12(11-21)4-6-13)22-23(16)15-9-7-14(20)8-10-15/h3-10H,2H2,1H3,(H,24,25).
What are the key properties of 1-(4-bromophenyl)-3-(4-cyanophenyl)-5-ethylpyrazole-4-carboxylic acid?
1-(4-bromophenyl)-3-(4-cyanophenyl)-5-ethylpyrazole-4-carboxylic acid has a molecular weight of 396.24 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4-cyanophenyl)-5-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3328860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).