1-(4-bromophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid

C19H16BrFN2O2 — CID 3796957

IUPAC1-(4-bromophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)c(-c2ccc(F)cc2)nn1-c1ccc(Br)cc1
InChIInChI=1S/C19H16BrFN2O2/c1-2-3-16-17(19(24)25)18(12-4-8-14(21)9-5-12)22-23(16)15-10-6-13(20)7-11-15/h4-11H,2-3H2,1H3,(H,24,25)
InChIKeyZPFHBGQLCQLKQX-UHFFFAOYSA-N
MW403.25 g/mol
LogP5.09
Rot. Bonds5

About 1-(4-bromophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid

1-(4-bromophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid (PubChem CID 3796957) has the molecular formula C19H16BrFN2O2 and a molecular weight of 403.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid
PubChem CID3796957
Molecular FormulaC19H16BrFN2O2
Molecular Weight403.25 g/mol
Exact Mass402.04
IUPAC Name1-(4-bromophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)c(-c2ccc(F)cc2)nn1-c1ccc(Br)cc1
InChIInChI=1S/C19H16BrFN2O2/c1-2-3-16-17(19(24)25)18(12-4-8-14(21)9-5-12)22-23(16)15-10-6-13(20)7-11-15/h4-11H,2-3H2,1H3,(H,24,25)
InChIKeyZPFHBGQLCQLKQX-UHFFFAOYSA-N
XLogP5.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.25
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid (CID 3796957) is 1-(4-bromophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid is CCCc1c(C(=O)O)c(-c2ccc(F)cc2)nn1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid?
The InChIKey is ZPFHBGQLCQLKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN2O2/c1-2-3-16-17(19(24)25)18(12-4-8-14(21)9-5-12)22-23(16)15-10-6-13(20)7-11-15/h4-11H,2-3H2,1H3,(H,24,25).
What are the key properties of 1-(4-bromophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid?
1-(4-bromophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid has a molecular weight of 403.25 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3796957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).