4-[(4-bromophenyl)-(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one

C25H19BrN4O2 — CID 2921881

IUPAC4-[(4-bromophenyl)-(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(-c2ccccc2)c1C(c1ccc(Br)cc1)c1c(-c2ccccc2)[nH][nH]c1=O
InChIInChI=1S/C25H19BrN4O2/c26-18-13-11-15(12-14-18)19(20-22(27-29-24(20)31)16-7-3-1-4-8-16)21-23(28-30-25(21)32)17-9-5-2-6-10-17/h1-14,19H,(H2,27,29,31)(H2,28,30,32)
InChIKeySTCAZUBSDWMIBV-UHFFFAOYSA-N
MW487.36 g/mol
LogP5.00
Rot. Bonds5

About 4-[(4-bromophenyl)-(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one

4-[(4-bromophenyl)-(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one (PubChem CID 2921881) has the molecular formula C25H19BrN4O2 and a molecular weight of 487.36 g/mol. Its IUPAC name is 4-[(4-bromophenyl)-(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)-(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one
PubChem CID2921881
Molecular FormulaC25H19BrN4O2
Molecular Weight487.36 g/mol
Exact Mass486.07
IUPAC Name4-[(4-bromophenyl)-(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(-c2ccccc2)c1C(c1ccc(Br)cc1)c1c(-c2ccccc2)[nH][nH]c1=O
InChIInChI=1S/C25H19BrN4O2/c26-18-13-11-15(12-14-18)19(20-22(27-29-24(20)31)16-7-3-1-4-8-16)21-23(28-30-25(21)32)17-9-5-2-6-10-17/h1-14,19H,(H2,27,29,31)(H2,28,30,32)
InChIKeySTCAZUBSDWMIBV-UHFFFAOYSA-N
XLogP5.00
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)-(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-bromophenyl)-(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one (CID 2921881) is 4-[(4-bromophenyl)-(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-bromophenyl)-(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-bromophenyl)-(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(-c2ccccc2)c1C(c1ccc(Br)cc1)c1c(-c2ccccc2)[nH][nH]c1=O.
What is the InChIKey of 4-[(4-bromophenyl)-(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one?
The InChIKey is STCAZUBSDWMIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN4O2/c26-18-13-11-15(12-14-18)19(20-22(27-29-24(20)31)16-7-3-1-4-8-16)21-23(28-30-25(21)32)17-9-5-2-6-10-17/h1-14,19H,(H2,27,29,31)(H2,28,30,32).
What are the key properties of 4-[(4-bromophenyl)-(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one?
4-[(4-bromophenyl)-(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one has a molecular weight of 487.36 g/mol, XLogP of 5.00, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)-(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 2921881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).