4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C19H17BrN2O3 — CID 2770112

IUPAC4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccccc2)CC1c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O3/c20-15-8-6-14(7-9-15)17-12-16(13-4-2-1-3-5-13)21-22(17)18(23)10-11-19(24)25/h1-9,17H,10-12H2,(H,24,25)
InChIKeyNZAVOFJCIPEOMT-UHFFFAOYSA-N
MW401.26 g/mol
LogP3.99
Rot. Bonds5

About 4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 2770112) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID2770112
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccccc2)CC1c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O3/c20-15-8-6-14(7-9-15)17-12-16(13-4-2-1-3-5-13)21-22(17)18(23)10-11-19(24)25/h1-9,17H,10-12H2,(H,24,25)
InChIKeyNZAVOFJCIPEOMT-UHFFFAOYSA-N
XLogP3.99
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 2770112) is 4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1N=C(c2ccccc2)CC1c1ccc(Br)cc1.
What is the InChIKey of 4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is NZAVOFJCIPEOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c20-15-8-6-14(7-9-15)17-12-16(13-4-2-1-3-5-13)21-22(17)18(23)10-11-19(24)25/h1-9,17H,10-12H2,(H,24,25).
What are the key properties of 4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 401.26 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 2770112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).