N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-nitrophenyl)acetamide

C21H18N6O4S — CID 136605218

IUPACN-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-nitrophenyl)acetamide
SMILESCc1nc(-n2nc(-c3cccs3)cc2NC(=O)Cc2ccc([N+](=O)[O-])cc2)[nH]c(=O)c1C
InChIInChI=1S/C21H18N6O4S/c1-12-13(2)22-21(24-20(12)29)26-18(11-16(25-26)17-4-3-9-32-17)23-19(28)10-14-5-7-15(8-6-14)27(30)31/h3-9,11H,10H2,1-2H3,(H,23,28)(H,22,24,29)
InChIKeyASQGIFFKSGSHJV-UHFFFAOYSA-N
MW450.48 g/mol
LogP3.39
Rot. Bonds6

About N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-nitrophenyl)acetamide

N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-nitrophenyl)acetamide (PubChem CID 136605218) has the molecular formula C21H18N6O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-nitrophenyl)acetamide
PubChem CID136605218
Molecular FormulaC21H18N6O4S
Molecular Weight450.48 g/mol
Exact Mass450.11
IUPAC NameN-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-nitrophenyl)acetamide
SMILESCc1nc(-n2nc(-c3cccs3)cc2NC(=O)Cc2ccc([N+](=O)[O-])cc2)[nH]c(=O)c1C
InChIInChI=1S/C21H18N6O4S/c1-12-13(2)22-21(24-20(12)29)26-18(11-16(25-26)17-4-3-9-32-17)23-19(28)10-14-5-7-15(8-6-14)27(30)31/h3-9,11H,10H2,1-2H3,(H,23,28)(H,22,24,29)
InChIKeyASQGIFFKSGSHJV-UHFFFAOYSA-N
XLogP3.39
TPSA135.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
CID 136605217
2-(3,4-dimethoxyphenyl)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
CID 135881093
N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methoxyphenyl)acetamide
CID 136605353
3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,2-dimethylpropanamide
CID 136605165
4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-nitrobenzamide
CID 136605198
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-phenylphenyl)acetamide
CID 137037525
N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(3-methoxyphenoxy)acetamide
CID 136605211
N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-thiophen-2-ylacetamide
CID 136605362
N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-benzofuran-2-carboxamide
CID 135912469
2,5-dichloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136605188
N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-3-nitrobenzamide
CID 136605318
N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(6-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide
CID 136636770

Frequently Asked Questions

What is the IUPAC name of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-nitrophenyl)acetamide (CID 136605218) is N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-nitrophenyl)acetamide is Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)Cc2ccc([N+](=O)[O-])cc2)[nH]c(=O)c1C.
What is the InChIKey of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-nitrophenyl)acetamide?
The InChIKey is ASQGIFFKSGSHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4S/c1-12-13(2)22-21(24-20(12)29)26-18(11-16(25-26)17-4-3-9-32-17)23-19(28)10-14-5-7-15(8-6-14)27(30)31/h3-9,11H,10H2,1-2H3,(H,23,28)(H,22,24,29).
What are the key properties of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-nitrophenyl)acetamide?
N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-nitrophenyl)acetamide has a molecular weight of 450.48 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 136605218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).