N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-tert-butyl-1-phenylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;ethane

C56H64N8O7 — CID 142317005

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-tert-butyl-1-phenylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;ethane
SMILESCC.CC.CC(C)(C)c1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccccc2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(COc3ccccc3)cc2)n1
InChIInChI=1S/C28H26N4O4.C24H26N4O3.2C2H6/c1-19-16-25(28(35)30-24(26(33)27(29)34)17-20-8-4-2-5-9-20)32(31-19)22-14-12-21(13-15-22)18-36-23-10-6-3-7-11-23;1-24(2,3)20-15-19(28(27-20)17-12-8-5-9-13-17)23(31)26-18(21(29)22(25)30)14-16-10-6-4-7-11-16;2*1-2/h2-16,24H,17-18H2,1H3,(H2,29,34)(H,30,35);4-13,15,18H,14H2,1-3H3,(H2,25,30)(H,26,31);2*1-2H3
InChIKeyKYLSHMFVQNZVGI-UHFFFAOYSA-N
MW961.18 g/mol
LogP7.77
Rot. Bonds17

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-tert-butyl-1-phenylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;ethane

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-tert-butyl-1-phenylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;ethane (PubChem CID 142317005) has the molecular formula C56H64N8O7 and a molecular weight of 961.18 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-tert-butyl-1-phenylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;ethane.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-tert-butyl-1-phenylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;ethane
PubChem CID142317005
Molecular FormulaC56H64N8O7
Molecular Weight961.18 g/mol
Exact Mass960.49
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-tert-butyl-1-phenylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;ethane
SMILESCC.CC.CC(C)(C)c1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccccc2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(COc3ccccc3)cc2)n1
InChIInChI=1S/C28H26N4O4.C24H26N4O3.2C2H6/c1-19-16-25(28(35)30-24(26(33)27(29)34)17-20-8-4-2-5-9-20)32(31-19)22-14-12-21(13-15-22)18-36-23-10-6-3-7-11-23;1-24(2,3)20-15-19(28(27-20)17-12-8-5-9-13-17)23(31)26-18(21(29)22(25)30)14-16-10-6-4-7-11-16;2*1-2/h2-16,24H,17-18H2,1H3,(H2,29,34)(H,30,35);4-13,15,18H,14H2,1-3H3,(H2,25,30)(H,26,31);2*1-2H3
InChIKeyKYLSHMFVQNZVGI-UHFFFAOYSA-N
XLogP7.77
TPSA223.39 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.18
LogP ≤ 57.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-tert-butyl-1-phenylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;ethane?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-tert-butyl-1-phenylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;ethane (CID 142317005) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-tert-butyl-1-phenylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;ethane.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-tert-butyl-1-phenylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;ethane?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-tert-butyl-1-phenylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;ethane is CC.CC.CC(C)(C)c1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccccc2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(COc3ccccc3)cc2)n1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-tert-butyl-1-phenylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;ethane?
The InChIKey is KYLSHMFVQNZVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4.C24H26N4O3.2C2H6/c1-19-16-25(28(35)30-24(26(33)27(29)34)17-20-8-4-2-5-9-20)32(31-19)22-14-12-21(13-15-22)18-36-23-10-6-3-7-11-23;1-24(2,3)20-15-19(28(27-20)17-12-8-5-9-13-17)23(31)26-18(21(29)22(25)30)14-16-10-6-4-7-11-16;2*1-2/h2-16,24H,17-18H2,1H3,(H2,29,34)(H,30,35);4-13,15,18H,14H2,1-3H3,(H2,25,30)(H,26,31);2*1-2H3.
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-tert-butyl-1-phenylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;ethane?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-tert-butyl-1-phenylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;ethane has a molecular weight of 961.18 g/mol, XLogP of 7.77, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-tert-butyl-1-phenylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;ethane is sourced from PubChem (CID 142317005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).