N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide

C19H17ClN4O3S — CID 134397631

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2ccsc2Cl)n1
InChIInChI=1S/C19H17ClN4O3S/c1-24-10-13(15(23-24)12-7-8-28-17(12)20)19(27)22-14(16(25)18(21)26)9-11-5-3-2-4-6-11/h2-8,10,14H,9H2,1H3,(H2,21,26)(H,22,27)
InChIKeyHPMXWFZPDVMKEF-UHFFFAOYSA-N
MW416.89 g/mol
LogP2.20
Rot. Bonds7

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide (PubChem CID 134397631) has the molecular formula C19H17ClN4O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide
PubChem CID134397631
Molecular FormulaC19H17ClN4O3S
Molecular Weight416.89 g/mol
Exact Mass416.07
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2ccsc2Cl)n1
InChIInChI=1S/C19H17ClN4O3S/c1-24-10-13(15(23-24)12-7-8-28-17(12)20)19(27)22-14(16(25)18(21)26)9-11-5-3-2-4-6-11/h2-8,10,14H,9H2,1H3,(H2,21,26)(H,22,27)
InChIKeyHPMXWFZPDVMKEF-UHFFFAOYSA-N
XLogP2.20
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-3-benzyl-1-methylpyrazole-4-carboxamide
CID 134396806
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-naphthalen-2-ylpyrazole-4-carboxamide
CID 134397583
N-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
CID 134397069
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide
CID 142753771
N-[4-amino-1-(3,5-difluorophenyl)-3,4-dioxobutan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 134397577
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-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-1-cyclopropyl-3-phenylpyrazole-4-carboxamide
CID 142753814
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-piperazin-1-ylpyrazole-4-carboxamide;hydrochloride
CID 155757629
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylfuran-3-yl)pyrazole-4-carboxamide
CID 155479055

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide (CID 134397631) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2ccsc2Cl)n1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide?
The InChIKey is HPMXWFZPDVMKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S/c1-24-10-13(15(23-24)12-7-8-28-17(12)20)19(27)22-14(16(25)18(21)26)9-11-5-3-2-4-6-11/h2-8,10,14H,9H2,1H3,(H2,21,26)(H,22,27).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide has a molecular weight of 416.89 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 134397631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).