N-[(3S)-1-amino-5,5-dimethyl-1,2-dioxohexan-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide

C19H24N4O3 — CID 142753508

IUPACN-[(3S)-1-amino-5,5-dimethyl-1,2-dioxohexan-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@@H](CC(C)(C)C)C(=O)C(N)=O)c(-c2ccccc2)n1
InChIInChI=1S/C19H24N4O3/c1-19(2,3)10-14(16(24)17(20)25)21-18(26)13-11-23(4)22-15(13)12-8-6-5-7-9-12/h5-9,11,14H,10H2,1-4H3,(H2,20,25)(H,21,26)/t14-/m0/s1
InChIKeySIBYTTYAQBTOMS-AWEZNQCLSA-N
MW356.43 g/mol
LogP1.68
Rot. Bonds6

About N-[(3S)-1-amino-5,5-dimethyl-1,2-dioxohexan-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide

N-[(3S)-1-amino-5,5-dimethyl-1,2-dioxohexan-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide (PubChem CID 142753508) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is N-[(3S)-1-amino-5,5-dimethyl-1,2-dioxohexan-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-amino-5,5-dimethyl-1,2-dioxohexan-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
PubChem CID142753508
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC NameN-[(3S)-1-amino-5,5-dimethyl-1,2-dioxohexan-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@@H](CC(C)(C)C)C(=O)C(N)=O)c(-c2ccccc2)n1
InChIInChI=1S/C19H24N4O3/c1-19(2,3)10-14(16(24)17(20)25)21-18(26)13-11-23(4)22-15(13)12-8-6-5-7-9-12/h5-9,11,14H,10H2,1-4H3,(H2,20,25)(H,21,26)/t14-/m0/s1
InChIKeySIBYTTYAQBTOMS-AWEZNQCLSA-N
XLogP1.68
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.68
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-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
CID 134397069
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
1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide
CID 159069154
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-phenyl-1-propan-2-ylpyrazole-4-carboxamide
CID 142753522
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide
CID 142753771
N-[(3S)-1-amino-2-hydroxy-1-oxohex-5-en-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
CID 134397420
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-[(3S)-1-amino-1,2-dioxohex-5-yn-3-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 142753528

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-amino-5,5-dimethyl-1,2-dioxohexan-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[(3S)-1-amino-5,5-dimethyl-1,2-dioxohexan-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide (CID 142753508) is N-[(3S)-1-amino-5,5-dimethyl-1,2-dioxohexan-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3S)-1-amino-5,5-dimethyl-1,2-dioxohexan-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3S)-1-amino-5,5-dimethyl-1,2-dioxohexan-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide is Cn1cc(C(=O)N[C@@H](CC(C)(C)C)C(=O)C(N)=O)c(-c2ccccc2)n1.
What is the InChIKey of N-[(3S)-1-amino-5,5-dimethyl-1,2-dioxohexan-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide?
The InChIKey is SIBYTTYAQBTOMS-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-19(2,3)10-14(16(24)17(20)25)21-18(26)13-11-23(4)22-15(13)12-8-6-5-7-9-12/h5-9,11,14H,10H2,1-4H3,(H2,20,25)(H,21,26)/t14-/m0/s1.
What are the key properties of N-[(3S)-1-amino-5,5-dimethyl-1,2-dioxohexan-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide?
N-[(3S)-1-amino-5,5-dimethyl-1,2-dioxohexan-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-amino-5,5-dimethyl-1,2-dioxohexan-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 142753508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).