N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-3-nitrobenzamide

C22H20N6O4S — CID 136605318

IUPACN-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-3-nitrobenzamide
SMILESCCc1c(C)nc(-n2nc(-c3cccs3)cc2NC(=O)c2cccc([N+](=O)[O-])c2C)[nH]c1=O
InChIInChI=1S/C22H20N6O4S/c1-4-14-13(3)23-22(25-20(14)29)27-19(11-16(26-27)18-9-6-10-33-18)24-21(30)15-7-5-8-17(12(15)2)28(31)32/h5-11H,4H2,1-3H3,(H,24,30)(H,23,25,29)
InChIKeyIOTOXNPJPANLEA-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.02
Rot. Bonds6

About N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-3-nitrobenzamide

N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-3-nitrobenzamide (PubChem CID 136605318) has the molecular formula C22H20N6O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-3-nitrobenzamide
PubChem CID136605318
Molecular FormulaC22H20N6O4S
Molecular Weight464.51 g/mol
Exact Mass464.13
IUPAC NameN-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-3-nitrobenzamide
SMILESCCc1c(C)nc(-n2nc(-c3cccs3)cc2NC(=O)c2cccc([N+](=O)[O-])c2C)[nH]c1=O
InChIInChI=1S/C22H20N6O4S/c1-4-14-13(3)23-22(25-20(14)29)27-19(11-16(26-27)18-9-6-10-33-18)24-21(30)15-7-5-8-17(12(15)2)28(31)32/h5-11H,4H2,1-3H3,(H,24,30)(H,23,25,29)
InChIKeyIOTOXNPJPANLEA-UHFFFAOYSA-N
XLogP4.02
TPSA135.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.02
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

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-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methoxyphenyl)acetamide
CID 136605353
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-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-methoxyphenoxy)acetamide
CID 136605341
(Z)-N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide
CID 136605331
N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide
CID 136636519
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-ethylsulfanylbenzamide
CID 136605667
N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-nitrophenyl)acetamide
CID 136605218
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-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-dimethylbenzamide
CID 136605570
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,4-difluorobenzamide
CID 136605670
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-methoxybenzamide
CID 136605573

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-3-nitrobenzamide (CID 136605318) is N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-3-nitrobenzamide is CCc1c(C)nc(-n2nc(-c3cccs3)cc2NC(=O)c2cccc([N+](=O)[O-])c2C)[nH]c1=O.
What is the InChIKey of N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-3-nitrobenzamide?
The InChIKey is IOTOXNPJPANLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4S/c1-4-14-13(3)23-22(25-20(14)29)27-19(11-16(26-27)18-9-6-10-33-18)24-21(30)15-7-5-8-17(12(15)2)28(31)32/h5-11H,4H2,1-3H3,(H,24,30)(H,23,25,29).
What are the key properties of N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-3-nitrobenzamide?
N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-3-nitrobenzamide has a molecular weight of 464.51 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 136605318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).