1-(3-bromophenyl)-5-ethyl-3-(4-fluorophenyl)pyrazole-4-carboxylic acid

C18H14BrFN2O2 — CID 3292457

IUPAC1-(3-bromophenyl)-5-ethyl-3-(4-fluorophenyl)pyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(-c2ccc(F)cc2)nn1-c1cccc(Br)c1
InChIInChI=1S/C18H14BrFN2O2/c1-2-15-16(18(23)24)17(11-6-8-13(20)9-7-11)21-22(15)14-5-3-4-12(19)10-14/h3-10H,2H2,1H3,(H,23,24)
InChIKeyDRWVWTJNWBCPRY-UHFFFAOYSA-N
MW389.22 g/mol
LogP4.70
Rot. Bonds4

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

1-(3-bromophenyl)-5-ethyl-3-(4-fluorophenyl)pyrazole-4-carboxylic acid (PubChem CID 3292457) has the molecular formula C18H14BrFN2O2 and a molecular weight of 389.22 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-ethyl-3-(4-fluorophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-ethyl-3-(4-fluorophenyl)pyrazole-4-carboxylic acid
PubChem CID3292457
Molecular FormulaC18H14BrFN2O2
Molecular Weight389.22 g/mol
Exact Mass388.02
IUPAC Name1-(3-bromophenyl)-5-ethyl-3-(4-fluorophenyl)pyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(-c2ccc(F)cc2)nn1-c1cccc(Br)c1
InChIInChI=1S/C18H14BrFN2O2/c1-2-15-16(18(23)24)17(11-6-8-13(20)9-7-11)21-22(15)14-5-3-4-12(19)10-14/h3-10H,2H2,1H3,(H,23,24)
InChIKeyDRWVWTJNWBCPRY-UHFFFAOYSA-N
XLogP4.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.22
LogP ≤ 54.70
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-ethyl-3-(4-fluorophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-bromophenyl)-5-ethyl-3-(4-fluorophenyl)pyrazole-4-carboxylic acid (CID 3292457) is 1-(3-bromophenyl)-5-ethyl-3-(4-fluorophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-bromophenyl)-5-ethyl-3-(4-fluorophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-bromophenyl)-5-ethyl-3-(4-fluorophenyl)pyrazole-4-carboxylic acid is CCc1c(C(=O)O)c(-c2ccc(F)cc2)nn1-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-5-ethyl-3-(4-fluorophenyl)pyrazole-4-carboxylic acid?
The InChIKey is DRWVWTJNWBCPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2O2/c1-2-15-16(18(23)24)17(11-6-8-13(20)9-7-11)21-22(15)14-5-3-4-12(19)10-14/h3-10H,2H2,1H3,(H,23,24).
What are the key properties of 1-(3-bromophenyl)-5-ethyl-3-(4-fluorophenyl)pyrazole-4-carboxylic acid?
1-(3-bromophenyl)-5-ethyl-3-(4-fluorophenyl)pyrazole-4-carboxylic acid has a molecular weight of 389.22 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5-ethyl-3-(4-fluorophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 3292457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).