1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one

C13H13Cl3N2O2 — CID 4227069

IUPAC1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one
SMILESCc1c(C(O)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C13H13Cl3N2O2/c1-8-10(11(19)13(14,15)16)12(20)18(17(8)2)9-6-4-3-5-7-9/h3-7,11,19H,1-2H3
InChIKeyCBWIRKNOTYTLFV-UHFFFAOYSA-N
MW335.62 g/mol
LogP2.89
Rot. Bonds2

About 1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one

1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one (PubChem CID 4227069) has the molecular formula C13H13Cl3N2O2 and a molecular weight of 335.62 g/mol. Its IUPAC name is 1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one
PubChem CID4227069
Molecular FormulaC13H13Cl3N2O2
Molecular Weight335.62 g/mol
Exact Mass334.00
IUPAC Name1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one
SMILESCc1c(C(O)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C13H13Cl3N2O2/c1-8-10(11(19)13(14,15)16)12(20)18(17(8)2)9-6-4-3-5-7-9/h3-7,11,19H,1-2H3
InChIKeyCBWIRKNOTYTLFV-UHFFFAOYSA-N
XLogP2.89
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.62
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
CID 3366535
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride
CID 90486595
4-[(3-chlorophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2841663
2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 818335
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one
CID 174506740
N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]benzamide
CID 1105643
phenyl 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylate
CID 134119473
CID 175754430
CID 175754430
4-[1-(5-chloro-2-hydroxyphenyl)ethylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3493662
2-phenyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]acetamide
CID 3096956
4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 12933291

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one?
The IUPAC name of 1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one (CID 4227069) is 1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one is Cc1c(C(O)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one?
The InChIKey is CBWIRKNOTYTLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N2O2/c1-8-10(11(19)13(14,15)16)12(20)18(17(8)2)9-6-4-3-5-7-9/h3-7,11,19H,1-2H3.
What are the key properties of 1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one?
1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one has a molecular weight of 335.62 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one is sourced from PubChem (CID 4227069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).