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

C29H27BrN4O2 — CID 2834113

IUPAC4-[(2-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(c2ccccc2Br)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H27BrN4O2/c1-19-25(28(35)33(31(19)3)21-13-7-5-8-14-21)27(23-17-11-12-18-24(23)30)26-20(2)32(4)34(29(26)36)22-15-9-6-10-16-22/h5-18,27H,1-4H3
InChIKeyXFRONQDNCKYWAV-UHFFFAOYSA-N
MW543.47 g/mol
LogP5.22
Rot. Bonds5

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

4-[(2-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 2834113) has the molecular formula C29H27BrN4O2 and a molecular weight of 543.47 g/mol. Its IUPAC name is 4-[(2-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID2834113
Molecular FormulaC29H27BrN4O2
Molecular Weight543.47 g/mol
Exact Mass542.13
IUPAC Name4-[(2-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(c2ccccc2Br)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H27BrN4O2/c1-19-25(28(35)33(31(19)3)21-13-7-5-8-14-21)27(23-17-11-12-18-24(23)30)26-20(2)32(4)34(29(26)36)22-15-9-6-10-16-22/h5-18,27H,1-4H3
InChIKeyXFRONQDNCKYWAV-UHFFFAOYSA-N
XLogP5.22
TPSA53.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.47
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(2-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 2834113) is 4-[(2-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(2-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(2-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(C(c2ccccc2Br)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(2-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is XFRONQDNCKYWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN4O2/c1-19-25(28(35)33(31(19)3)21-13-7-5-8-14-21)27(23-17-11-12-18-24(23)30)26-20(2)32(4)34(29(26)36)22-15-9-6-10-16-22/h5-18,27H,1-4H3.
What are the key properties of 4-[(2-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(2-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 543.47 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2834113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).