4-[5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

C19H15BrFN2O3- — CID 85033461

IUPAC4-[5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccccc1F
InChIInChI=1S/C19H16BrFN2O3/c20-13-7-5-12(6-8-13)16-11-17(14-3-1-2-4-15(14)21)23(22-16)18(24)9-10-19(25)26/h1-8,17H,9-11H2,(H,25,26)/p-1
InChIKeyRIIUOJGCFDBRDA-UHFFFAOYSA-M
MW418.24 g/mol
LogP2.80
Rot. Bonds5

About 4-[5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

4-[5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (PubChem CID 85033461) has the molecular formula C19H15BrFN2O3- and a molecular weight of 418.24 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
PubChem CID85033461
Molecular FormulaC19H15BrFN2O3-
Molecular Weight418.24 g/mol
Exact Mass417.03
IUPAC Name4-[5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccccc1F
InChIInChI=1S/C19H16BrFN2O3/c20-13-7-5-12(6-8-13)16-11-17(14-3-1-2-4-15(14)21)23(22-16)18(24)9-10-19(25)26/h1-8,17H,9-11H2,(H,25,26)/p-1
InChIKeyRIIUOJGCFDBRDA-UHFFFAOYSA-M
XLogP2.80
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The IUPAC name of 4-[5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (CID 85033461) is 4-[5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The canonical SMILES for 4-[5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is O=C([O-])CCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccccc1F.
What is the InChIKey of 4-[5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The InChIKey is RIIUOJGCFDBRDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16BrFN2O3/c20-13-7-5-12(6-8-13)16-11-17(14-3-1-2-4-15(14)21)23(22-16)18(24)9-10-19(25)26/h1-8,17H,9-11H2,(H,25,26)/p-1.
What are the key properties of 4-[5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
4-[5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate has a molecular weight of 418.24 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is sourced from PubChem (CID 85033461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).