4-methyl-3-nitro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide

C25H18N6O4S — CID 136605466

IUPAC4-methyl-3-nitro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(-c3cccs3)nn2-c2nc(-c3ccccc3)cc(=O)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H18N6O4S/c1-15-9-10-17(12-20(15)31(34)35)24(33)27-22-13-19(21-8-5-11-36-21)29-30(22)25-26-18(14-23(32)28-25)16-6-3-2-4-7-16/h2-14H,1H3,(H,27,33)(H,26,28,32)
InChIKeyPTSIHIDOYMIKAJ-UHFFFAOYSA-N
MW498.52 g/mol
LogP4.82
Rot. Bonds6

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

4-methyl-3-nitro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (PubChem CID 136605466) has the molecular formula C25H18N6O4S and a molecular weight of 498.52 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
PubChem CID136605466
Molecular FormulaC25H18N6O4S
Molecular Weight498.52 g/mol
Exact Mass498.11
IUPAC Name4-methyl-3-nitro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(-c3cccs3)nn2-c2nc(-c3ccccc3)cc(=O)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H18N6O4S/c1-15-9-10-17(12-20(15)31(34)35)24(33)27-22-13-19(21-8-5-11-36-21)29-30(22)25-26-18(14-23(32)28-25)16-6-3-2-4-7-16/h2-14H,1H3,(H,27,33)(H,26,28,32)
InChIKeyPTSIHIDOYMIKAJ-UHFFFAOYSA-N
XLogP4.82
TPSA135.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 54.82
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-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 135912497
2-chloro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
CID 136605422
3,4,5-triethoxy-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136605444
4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-nitrobenzamide
CID 136605198
3,4-dimethyl-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136605024
5-bromo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide
CID 136605513
N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-thiophen-2-ylacetamide
CID 136605503
3-(dimethylamino)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136636628
4-tert-butyl-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136604869
N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-4-phenylbenzamide
CID 136606047
3,4,5-trimethoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 135912404
3-bromo-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136605047

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (CID 136605466) is 4-methyl-3-nitro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is Cc1ccc(C(=O)Nc2cc(-c3cccs3)nn2-c2nc(-c3ccccc3)cc(=O)[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?
The InChIKey is PTSIHIDOYMIKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O4S/c1-15-9-10-17(12-20(15)31(34)35)24(33)27-22-13-19(21-8-5-11-36-21)29-30(22)25-26-18(14-23(32)28-25)16-6-3-2-4-7-16/h2-14H,1H3,(H,27,33)(H,26,28,32).
What are the key properties of 4-methyl-3-nitro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?
4-methyl-3-nitro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide has a molecular weight of 498.52 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is sourced from PubChem (CID 136605466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).