N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-piperazin-1-ylpyrazole-4-carboxamide;hydrochloride

C19H25ClN6O3 — CID 155757629

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-piperazin-1-ylpyrazole-4-carboxamide;hydrochloride
SMILESCl.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(N2CCNCC2)n1
InChIInChI=1S/C19H24N6O3.ClH/c1-24-12-14(18(23-24)25-9-7-21-8-10-25)19(28)22-15(16(26)17(20)27)11-13-5-3-2-4-6-13;/h2-6,12,15,21H,7-11H2,1H3,(H2,20,27)(H,22,28);1H
InChIKeyNOIVXZFMDQRTTN-UHFFFAOYSA-N
MW420.90 g/mol
LogP-0.35
Rot. Bonds7

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-piperazin-1-ylpyrazole-4-carboxamide;hydrochloride

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-piperazin-1-ylpyrazole-4-carboxamide;hydrochloride (PubChem CID 155757629) has the molecular formula C19H25ClN6O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-piperazin-1-ylpyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-piperazin-1-ylpyrazole-4-carboxamide;hydrochloride
PubChem CID155757629
Molecular FormulaC19H25ClN6O3
Molecular Weight420.90 g/mol
Exact Mass420.17
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-piperazin-1-ylpyrazole-4-carboxamide;hydrochloride
SMILESCl.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(N2CCNCC2)n1
InChIInChI=1S/C19H24N6O3.ClH/c1-24-12-14(18(23-24)25-9-7-21-8-10-25)19(28)22-15(16(26)17(20)27)11-13-5-3-2-4-6-13;/h2-6,12,15,21H,7-11H2,1H3,(H2,20,27)(H,22,28);1H
InChIKeyNOIVXZFMDQRTTN-UHFFFAOYSA-N
XLogP-0.35
TPSA122.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-3-benzyl-1-methylpyrazole-4-carboxamide
CID 134396806
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CID 134396763
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)-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-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide
CID 134397631
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxamide
CID 70032001
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-phenyl-1-propan-2-ylpyrazole-4-carboxamide
CID 142753522
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]-1-cyclopropyl-3-phenylpyrazole-4-carboxamide
CID 142753814
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-2-yl)pyridine-3-carboxamide
CID 71768845
1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide
CID 159069154

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-piperazin-1-ylpyrazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-piperazin-1-ylpyrazole-4-carboxamide;hydrochloride (CID 155757629) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-piperazin-1-ylpyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-piperazin-1-ylpyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-piperazin-1-ylpyrazole-4-carboxamide;hydrochloride is Cl.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(N2CCNCC2)n1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-piperazin-1-ylpyrazole-4-carboxamide;hydrochloride?
The InChIKey is NOIVXZFMDQRTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3.ClH/c1-24-12-14(18(23-24)25-9-7-21-8-10-25)19(28)22-15(16(26)17(20)27)11-13-5-3-2-4-6-13;/h2-6,12,15,21H,7-11H2,1H3,(H2,20,27)(H,22,28);1H.
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-piperazin-1-ylpyrazole-4-carboxamide;hydrochloride?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-piperazin-1-ylpyrazole-4-carboxamide;hydrochloride has a molecular weight of 420.90 g/mol, XLogP of -0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-piperazin-1-ylpyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 155757629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).