bis(ethyl 3-oxobutanoate);fluoromethane;5-methyl-2-(3-methylphenyl)-4H-pyrazol-3-one;5-methyl-2-phenyl-4H-pyrazol-3-one;molecular fluorine;phenylhydrazine;[3-(trifluoromethyl)phenyl]hydrazine

C48H63F13N8O8 — CID 158449175

IUPACbis(ethyl 3-oxobutanoate);fluoromethane;5-methyl-2-(3-methylphenyl)-4H-pyrazol-3-one;5-methyl-2-phenyl-4H-pyrazol-3-one;molecular fluorine;phenylhydrazine;[3-(trifluoromethyl)phenyl]hydrazine
SMILESCC1=NN(c2cccc(C)c2)C(=O)C1.CC1=NN(c2ccccc2)C(=O)C1.CCOC(=O)CC(C)=O.CCOC(=O)CC(C)=O.CF.CF.FF.FF.FF.FF.NNc1cccc(C(F)(F)F)c1.NNc1ccccc1
InChIInChI=1S/C11H12N2O.C10H10N2O.C7H7F3N2.C6H8N2.2C6H10O3.2CH3F.4F2/c1-8-4-3-5-10(6-8)13-11(14)7-9(2)12-13;1-8-7-10(13)12(11-8)9-5-3-2-4-6-9;8-7(9,10)5-2-1-3-6(4-5)12-11;7-8-6-4-2-1-3-5-6;2*1-3-9-6(8)4-5(2)7;6*1-2/h3-6H,7H2,1-2H3;2-6H,7H2,1H3;1-4,12H,11H2;1-5,8H,7H2;2*3-4H2,1-2H3;2*1H3;;;;
InChIKeyHDTNSYDJVFZJNC-UHFFFAOYSA-N
MW1127.05 g/mol
LogP12.46
Rot. Bonds10

About bis(ethyl 3-oxobutanoate);fluoromethane;5-methyl-2-(3-methylphenyl)-4H-pyrazol-3-one;5-methyl-2-phenyl-4H-pyrazol-3-one;molecular fluorine;phenylhydrazine;[3-(trifluoromethyl)phenyl]hydrazine

bis(ethyl 3-oxobutanoate);fluoromethane;5-methyl-2-(3-methylphenyl)-4H-pyrazol-3-one;5-methyl-2-phenyl-4H-pyrazol-3-one;molecular fluorine;phenylhydrazine;[3-(trifluoromethyl)phenyl]hydrazine (PubChem CID 158449175) has the molecular formula C48H63F13N8O8 and a molecular weight of 1127.05 g/mol. Its IUPAC name is bis(ethyl 3-oxobutanoate);fluoromethane;5-methyl-2-(3-methylphenyl)-4H-pyrazol-3-one;5-methyl-2-phenyl-4H-pyrazol-3-one;molecular fluorine;phenylhydrazine;[3-(trifluoromethyl)phenyl]hydrazine.

Molecular Properties

Compound Namebis(ethyl 3-oxobutanoate);fluoromethane;5-methyl-2-(3-methylphenyl)-4H-pyrazol-3-one;5-methyl-2-phenyl-4H-pyrazol-3-one;molecular fluorine;phenylhydrazine;[3-(trifluoromethyl)phenyl]hydrazine
PubChem CID158449175
Molecular FormulaC48H63F13N8O8
Molecular Weight1127.05 g/mol
Exact Mass1126.46
IUPAC Namebis(ethyl 3-oxobutanoate);fluoromethane;5-methyl-2-(3-methylphenyl)-4H-pyrazol-3-one;5-methyl-2-phenyl-4H-pyrazol-3-one;molecular fluorine;phenylhydrazine;[3-(trifluoromethyl)phenyl]hydrazine
SMILESCC1=NN(c2cccc(C)c2)C(=O)C1.CC1=NN(c2ccccc2)C(=O)C1.CCOC(=O)CC(C)=O.CCOC(=O)CC(C)=O.CF.CF.FF.FF.FF.FF.NNc1cccc(C(F)(F)F)c1.NNc1ccccc1
InChIInChI=1S/C11H12N2O.C10H10N2O.C7H7F3N2.C6H8N2.2C6H10O3.2CH3F.4F2/c1-8-4-3-5-10(6-8)13-11(14)7-9(2)12-13;1-8-7-10(13)12(11-8)9-5-3-2-4-6-9;8-7(9,10)5-2-1-3-6(4-5)12-11;7-8-6-4-2-1-3-5-6;2*1-3-9-6(8)4-5(2)7;6*1-2/h3-6H,7H2,1-2H3;2-6H,7H2,1H3;1-4,12H,11H2;1-5,8H,7H2;2*3-4H2,1-2H3;2*1H3;;;;
InChIKeyHDTNSYDJVFZJNC-UHFFFAOYSA-N
XLogP12.46
TPSA228.18 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.05
LogP ≤ 512.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis(ethyl 3-oxobutanoate);fluoromethane;5-methyl-2-(3-methylphenyl)-4H-pyrazol-3-one;5-methyl-2-phenyl-4H-pyrazol-3-one;molecular fluorine;phenylhydrazine;[3-(trifluoromethyl)phenyl]hydrazine with MolForge

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Related Compounds

5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one;5-methyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 162161997
carbon dioxide;5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 158507762
5-propyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 14231228
ethyl 3-[3-methyl-1-(3-methylphenyl)-5-oxo-4H-pyrazol-4-yl]propanoate
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ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
5-tert-butyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 43114660
2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
CID 124632165
2-[3-(aminomethyl)phenyl]-5-methyl-4H-pyrazol-3-one
CID 82506511
5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 43084361
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 167743128
ethyl 2-[[3-(trifluoromethyl)phenyl]carbamoyl]diazinane-1-carboxylate
CID 12721841

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 3-oxobutanoate);fluoromethane;5-methyl-2-(3-methylphenyl)-4H-pyrazol-3-one;5-methyl-2-phenyl-4H-pyrazol-3-one;molecular fluorine;phenylhydrazine;[3-(trifluoromethyl)phenyl]hydrazine?
The IUPAC name of bis(ethyl 3-oxobutanoate);fluoromethane;5-methyl-2-(3-methylphenyl)-4H-pyrazol-3-one;5-methyl-2-phenyl-4H-pyrazol-3-one;molecular fluorine;phenylhydrazine;[3-(trifluoromethyl)phenyl]hydrazine (CID 158449175) is bis(ethyl 3-oxobutanoate);fluoromethane;5-methyl-2-(3-methylphenyl)-4H-pyrazol-3-one;5-methyl-2-phenyl-4H-pyrazol-3-one;molecular fluorine;phenylhydrazine;[3-(trifluoromethyl)phenyl]hydrazine.
What is the SMILES notation for bis(ethyl 3-oxobutanoate);fluoromethane;5-methyl-2-(3-methylphenyl)-4H-pyrazol-3-one;5-methyl-2-phenyl-4H-pyrazol-3-one;molecular fluorine;phenylhydrazine;[3-(trifluoromethyl)phenyl]hydrazine?
The canonical SMILES for bis(ethyl 3-oxobutanoate);fluoromethane;5-methyl-2-(3-methylphenyl)-4H-pyrazol-3-one;5-methyl-2-phenyl-4H-pyrazol-3-one;molecular fluorine;phenylhydrazine;[3-(trifluoromethyl)phenyl]hydrazine is CC1=NN(c2cccc(C)c2)C(=O)C1.CC1=NN(c2ccccc2)C(=O)C1.CCOC(=O)CC(C)=O.CCOC(=O)CC(C)=O.CF.CF.FF.FF.FF.FF.NNc1cccc(C(F)(F)F)c1.NNc1ccccc1.
What is the InChIKey of bis(ethyl 3-oxobutanoate);fluoromethane;5-methyl-2-(3-methylphenyl)-4H-pyrazol-3-one;5-methyl-2-phenyl-4H-pyrazol-3-one;molecular fluorine;phenylhydrazine;[3-(trifluoromethyl)phenyl]hydrazine?
The InChIKey is HDTNSYDJVFZJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O.C10H10N2O.C7H7F3N2.C6H8N2.2C6H10O3.2CH3F.4F2/c1-8-4-3-5-10(6-8)13-11(14)7-9(2)12-13;1-8-7-10(13)12(11-8)9-5-3-2-4-6-9;8-7(9,10)5-2-1-3-6(4-5)12-11;7-8-6-4-2-1-3-5-6;2*1-3-9-6(8)4-5(2)7;6*1-2/h3-6H,7H2,1-2H3;2-6H,7H2,1H3;1-4,12H,11H2;1-5,8H,7H2;2*3-4H2,1-2H3;2*1H3;;;;.
What are the key properties of bis(ethyl 3-oxobutanoate);fluoromethane;5-methyl-2-(3-methylphenyl)-4H-pyrazol-3-one;5-methyl-2-phenyl-4H-pyrazol-3-one;molecular fluorine;phenylhydrazine;[3-(trifluoromethyl)phenyl]hydrazine?
bis(ethyl 3-oxobutanoate);fluoromethane;5-methyl-2-(3-methylphenyl)-4H-pyrazol-3-one;5-methyl-2-phenyl-4H-pyrazol-3-one;molecular fluorine;phenylhydrazine;[3-(trifluoromethyl)phenyl]hydrazine has a molecular weight of 1127.05 g/mol, XLogP of 12.46, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 3-oxobutanoate);fluoromethane;5-methyl-2-(3-methylphenyl)-4H-pyrazol-3-one;5-methyl-2-phenyl-4H-pyrazol-3-one;molecular fluorine;phenylhydrazine;[3-(trifluoromethyl)phenyl]hydrazine is sourced from PubChem (CID 158449175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).