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

C29H28BrClN4O2 — CID 24746892

IUPAC4-[(3-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride
SMILESCc1c(C(c2cccc(Br)c2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C.Cl
InChIInChI=1S/C29H27BrN4O2.ClH/c1-19-25(28(35)33(31(19)3)23-14-7-5-8-15-23)27(21-12-11-13-22(30)18-21)26-20(2)32(4)34(29(26)36)24-16-9-6-10-17-24;/h5-18,27H,1-4H3;1H
InChIKeyABZCHBKORIMTGD-UHFFFAOYSA-N
MW579.93 g/mol
LogP5.65
Rot. Bonds5

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

4-[(3-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride (PubChem CID 24746892) has the molecular formula C29H28BrClN4O2 and a molecular weight of 579.93 g/mol. Its IUPAC name is 4-[(3-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride.

Molecular Properties

Compound Name4-[(3-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride
PubChem CID24746892
Molecular FormulaC29H28BrClN4O2
Molecular Weight579.93 g/mol
Exact Mass578.11
IUPAC Name4-[(3-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride
SMILESCc1c(C(c2cccc(Br)c2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C.Cl
InChIInChI=1S/C29H27BrN4O2.ClH/c1-19-25(28(35)33(31(19)3)23-14-7-5-8-15-23)27(21-12-11-13-22(30)18-21)26-20(2)32(4)34(29(26)36)24-16-9-6-10-17-24;/h5-18,27H,1-4H3;1H
InChIKeyABZCHBKORIMTGD-UHFFFAOYSA-N
XLogP5.65
TPSA53.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.93
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride?
The IUPAC name of 4-[(3-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride (CID 24746892) is 4-[(3-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride.
What is the SMILES notation for 4-[(3-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride?
The canonical SMILES for 4-[(3-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride is Cc1c(C(c2cccc(Br)c2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C.Cl.
What is the InChIKey of 4-[(3-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride?
The InChIKey is ABZCHBKORIMTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN4O2.ClH/c1-19-25(28(35)33(31(19)3)23-14-7-5-8-15-23)27(21-12-11-13-22(30)18-21)26-20(2)32(4)34(29(26)36)24-16-9-6-10-17-24;/h5-18,27H,1-4H3;1H.
What are the key properties of 4-[(3-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride?
4-[(3-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride has a molecular weight of 579.93 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride is sourced from PubChem (CID 24746892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).