4-[2-hydroperoxy-2,2-bis(4-methylphenyl)ethyl]-3,5-dimethyl-1-phenylpyrazole

C27H28N2O2 — CID 10693025

IUPAC4-[2-hydroperoxy-2,2-bis(4-methylphenyl)ethyl]-3,5-dimethyl-1-phenylpyrazole
SMILESCc1ccc(C(Cc2c(C)nn(-c3ccccc3)c2C)(OO)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H28N2O2/c1-19-10-14-23(15-11-19)27(31-30,24-16-12-20(2)13-17-24)18-26-21(3)28-29(22(26)4)25-8-6-5-7-9-25/h5-17,30H,18H2,1-4H3
InChIKeyKFVMPWOHAPXCDL-UHFFFAOYSA-N
MW412.53 g/mol
LogP6.08
Rot. Bonds6

About 4-[2-hydroperoxy-2,2-bis(4-methylphenyl)ethyl]-3,5-dimethyl-1-phenylpyrazole

4-[2-hydroperoxy-2,2-bis(4-methylphenyl)ethyl]-3,5-dimethyl-1-phenylpyrazole (PubChem CID 10693025) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-[2-hydroperoxy-2,2-bis(4-methylphenyl)ethyl]-3,5-dimethyl-1-phenylpyrazole.

Molecular Properties

Compound Name4-[2-hydroperoxy-2,2-bis(4-methylphenyl)ethyl]-3,5-dimethyl-1-phenylpyrazole
PubChem CID10693025
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name4-[2-hydroperoxy-2,2-bis(4-methylphenyl)ethyl]-3,5-dimethyl-1-phenylpyrazole
SMILESCc1ccc(C(Cc2c(C)nn(-c3ccccc3)c2C)(OO)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H28N2O2/c1-19-10-14-23(15-11-19)27(31-30,24-16-12-20(2)13-17-24)18-26-21(3)28-29(22(26)4)25-8-6-5-7-9-25/h5-17,30H,18H2,1-4H3
InChIKeyKFVMPWOHAPXCDL-UHFFFAOYSA-N
XLogP6.08
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-4-(2-hydroperoxy-2,2-diphenylethyl)-3,5-dimethylpyrazole
CID 10526086
(3,5-dimethyl-1-phenylpyrazol-4-yl)methanol
CID 2526674
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]phenol
CID 1478286
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 783981
[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]methanol
CID 39359841
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-amine
CID 79220501
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide
CID 7028274
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]ethanol
CID 43406566
2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethanethiol
CID 143475775
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 9155603
[(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629754
3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid
CID 97036198

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroperoxy-2,2-bis(4-methylphenyl)ethyl]-3,5-dimethyl-1-phenylpyrazole?
The IUPAC name of 4-[2-hydroperoxy-2,2-bis(4-methylphenyl)ethyl]-3,5-dimethyl-1-phenylpyrazole (CID 10693025) is 4-[2-hydroperoxy-2,2-bis(4-methylphenyl)ethyl]-3,5-dimethyl-1-phenylpyrazole.
What is the SMILES notation for 4-[2-hydroperoxy-2,2-bis(4-methylphenyl)ethyl]-3,5-dimethyl-1-phenylpyrazole?
The canonical SMILES for 4-[2-hydroperoxy-2,2-bis(4-methylphenyl)ethyl]-3,5-dimethyl-1-phenylpyrazole is Cc1ccc(C(Cc2c(C)nn(-c3ccccc3)c2C)(OO)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-[2-hydroperoxy-2,2-bis(4-methylphenyl)ethyl]-3,5-dimethyl-1-phenylpyrazole?
The InChIKey is KFVMPWOHAPXCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-19-10-14-23(15-11-19)27(31-30,24-16-12-20(2)13-17-24)18-26-21(3)28-29(22(26)4)25-8-6-5-7-9-25/h5-17,30H,18H2,1-4H3.
What are the key properties of 4-[2-hydroperoxy-2,2-bis(4-methylphenyl)ethyl]-3,5-dimethyl-1-phenylpyrazole?
4-[2-hydroperoxy-2,2-bis(4-methylphenyl)ethyl]-3,5-dimethyl-1-phenylpyrazole has a molecular weight of 412.53 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroperoxy-2,2-bis(4-methylphenyl)ethyl]-3,5-dimethyl-1-phenylpyrazole is sourced from PubChem (CID 10693025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).