N-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide

C23H24N4O3 — CID 134397069

IUPACN-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
SMILESCc1cc(C)cc(CC(NC(=O)c2cn(C)nc2-c2ccccc2)C(=O)C(N)=O)c1
InChIInChI=1S/C23H24N4O3/c1-14-9-15(2)11-16(10-14)12-19(21(28)22(24)29)25-23(30)18-13-27(3)26-20(18)17-7-5-4-6-8-17/h4-11,13,19H,12H2,1-3H3,(H2,24,29)(H,25,30)
InChIKeyNCBXSKGCOZSKIH-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.10
Rot. Bonds7

About N-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide

N-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide (PubChem CID 134397069) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
PubChem CID134397069
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC NameN-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
SMILESCc1cc(C)cc(CC(NC(=O)c2cn(C)nc2-c2ccccc2)C(=O)C(N)=O)c1
InChIInChI=1S/C23H24N4O3/c1-14-9-15(2)11-16(10-14)12-19(21(28)22(24)29)25-23(30)18-13-27(3)26-20(18)17-7-5-4-6-8-17/h4-11,13,19H,12H2,1-3H3,(H2,24,29)(H,25,30)
InChIKeyNCBXSKGCOZSKIH-UHFFFAOYSA-N
XLogP2.10
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 134396739
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 134396763
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-naphthalen-2-ylpyrazole-4-carboxamide
CID 134397583
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide
CID 142753771
N-[(3S)-1-amino-5,5-dimethyl-1,2-dioxohexan-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
CID 142753508
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-phenyl-1-propan-2-ylpyrazole-4-carboxamide
CID 142753522
1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide
CID 159069154
N-[4-amino-1-(3,5-difluorophenyl)-3,4-dioxobutan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 134397577
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-benzyl-1-methylpyrazole-4-carboxamide
CID 134396806
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide
CID 134397631
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-1-cyclopropyl-3-phenylpyrazole-4-carboxamide
CID 142753814
N-(3,4-dioxo-1-phenylpentan-2-yl)-3-(furan-3-yl)-1-methylpyrazole-4-carboxamide
CID 158752445

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide (CID 134397069) is N-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide is Cc1cc(C)cc(CC(NC(=O)c2cn(C)nc2-c2ccccc2)C(=O)C(N)=O)c1.
What is the InChIKey of N-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide?
The InChIKey is NCBXSKGCOZSKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-14-9-15(2)11-16(10-14)12-19(21(28)22(24)29)25-23(30)18-13-27(3)26-20(18)17-7-5-4-6-8-17/h4-11,13,19H,12H2,1-3H3,(H2,24,29)(H,25,30).
What are the key properties of N-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide?
N-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 134397069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).