1-(3-bromophenyl)-5-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid

C20H16BrF3N2O2 — CID 3875858

IUPAC1-(3-bromophenyl)-5-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)nn1-c1cccc(Br)c1
InChIInChI=1S/C20H16BrF3N2O2/c1-2-4-16-17(19(27)28)18(12-7-9-13(10-8-12)20(22,23)24)25-26(16)15-6-3-5-14(21)11-15/h3,5-11H,2,4H2,1H3,(H,27,28)
InChIKeyUAUFMJSRVJKUIS-UHFFFAOYSA-N
MW453.26 g/mol
LogP5.97
Rot. Bonds5

About 1-(3-bromophenyl)-5-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid

1-(3-bromophenyl)-5-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (PubChem CID 3875858) has the molecular formula C20H16BrF3N2O2 and a molecular weight of 453.26 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
PubChem CID3875858
Molecular FormulaC20H16BrF3N2O2
Molecular Weight453.26 g/mol
Exact Mass452.03
IUPAC Name1-(3-bromophenyl)-5-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)nn1-c1cccc(Br)c1
InChIInChI=1S/C20H16BrF3N2O2/c1-2-4-16-17(19(27)28)18(12-7-9-13(10-8-12)20(22,23)24)25-26(16)15-6-3-5-14(21)11-15/h3,5-11H,2,4H2,1H3,(H,27,28)
InChIKeyUAUFMJSRVJKUIS-UHFFFAOYSA-N
XLogP5.97
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.26
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-5-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-bromophenyl)-5-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (CID 3875858) is 1-(3-bromophenyl)-5-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-bromophenyl)-5-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-bromophenyl)-5-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is CCCc1c(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)nn1-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-5-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is UAUFMJSRVJKUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N2O2/c1-2-4-16-17(19(27)28)18(12-7-9-13(10-8-12)20(22,23)24)25-26(16)15-6-3-5-14(21)11-15/h3,5-11H,2,4H2,1H3,(H,27,28).
What are the key properties of 1-(3-bromophenyl)-5-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
1-(3-bromophenyl)-5-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 453.26 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 3875858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).