N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

C23H19N5O3S — CID 66720117

IUPACN-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1cccs1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C23H19N5O3S/c24-21(30)20(29)19(14-16-8-5-13-32-16)26-23(31)17-9-4-11-25-22(17)28-12-10-18(27-28)15-6-2-1-3-7-15/h1-13,19H,14H2,(H2,24,30)(H,26,31)
InChIKeyCYGQXBKVZHBPDP-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.39
Rot. Bonds8

About N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (PubChem CID 66720117) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
PubChem CID66720117
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC NameN-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1cccs1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C23H19N5O3S/c24-21(30)20(29)19(14-16-8-5-13-32-16)26-23(31)17-9-4-11-25-22(17)28-12-10-18(27-28)15-6-2-1-3-7-15/h1-13,19H,14H2,(H2,24,30)(H,26,31)
InChIKeyCYGQXBKVZHBPDP-UHFFFAOYSA-N
XLogP2.39
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-thiophen-2-ylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide
CID 141244843
N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 67238293
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-chloro-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 66719944
N-(1-amino-1,2-dioxoheptan-3-yl)-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide
CID 66719963
N-[(1S)-1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 141244816
N-[4-(cyclopropylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 67238746
N-[4-(cyclobutyloxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 53257332
2-[3-(4-fluorophenyl)pyrazol-1-yl]-N-[4-(methoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]pyridine-3-carboxamide
CID 53258820
N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-pyridin-3-ylethyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 141244777
N-[(2S)-4-(2-morpholin-4-ylethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 87321127
N-[(2S)-4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 67240349
N-[4-amino-3,4-dioxo-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide
CID 87123058

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (CID 66720117) is N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is NC(=O)C(=O)C(Cc1cccs1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The InChIKey is CYGQXBKVZHBPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c24-21(30)20(29)19(14-16-8-5-13-32-16)26-23(31)17-9-4-11-25-22(17)28-12-10-18(27-28)15-6-2-1-3-7-15/h1-13,19H,14H2,(H2,24,30)(H,26,31).
What are the key properties of N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 66720117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).