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

C20H15ClN6O4S — CID 136605198

IUPAC4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-nitrobenzamide
SMILESCc1nc(-n2nc(-c3cccs3)cc2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[nH]c(=O)c1C
InChIInChI=1S/C20H15ClN6O4S/c1-10-11(2)22-20(24-18(10)28)26-17(9-14(25-26)16-4-3-7-32-16)23-19(29)12-5-6-13(21)15(8-12)27(30)31/h3-9H,1-2H3,(H,23,29)(H,22,24,28)
InChIKeyVOZLZNIPLVFJQL-UHFFFAOYSA-N
MW470.90 g/mol
LogP4.11
Rot. Bonds5

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

4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-nitrobenzamide (PubChem CID 136605198) has the molecular formula C20H15ClN6O4S and a molecular weight of 470.90 g/mol. Its IUPAC name is 4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-nitrobenzamide
PubChem CID136605198
Molecular FormulaC20H15ClN6O4S
Molecular Weight470.90 g/mol
Exact Mass470.06
IUPAC Name4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-nitrobenzamide
SMILESCc1nc(-n2nc(-c3cccs3)cc2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[nH]c(=O)c1C
InChIInChI=1S/C20H15ClN6O4S/c1-10-11(2)22-20(24-18(10)28)26-17(9-14(25-26)16-4-3-7-32-16)23-19(29)12-5-6-13(21)15(8-12)27(30)31/h3-9H,1-2H3,(H,23,29)(H,22,24,28)
InChIKeyVOZLZNIPLVFJQL-UHFFFAOYSA-N
XLogP4.11
TPSA135.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.90
LogP ≤ 54.11
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-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-nitrophenyl)acetamide
CID 136605218
4-methyl-3-nitro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136605466
N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-3-nitrobenzamide
CID 136605318
3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,2-dimethylpropanamide
CID 136605165
2-(4-chlorophenyl)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
CID 136605217
N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-benzofuran-2-carboxamide
CID 135912469
5-cyclopropyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1,2-oxazole-3-carboxamide
CID 136605241
2-chloro-5-nitro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136606038
4-chloro-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-nitrobenzamide
CID 136606178
4-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide
CID 135551877
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-dimethylbenzamide
CID 136605570
4-methyl-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136605997

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-nitrobenzamide (CID 136605198) is 4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-nitrobenzamide is Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[nH]c(=O)c1C.
What is the InChIKey of 4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-nitrobenzamide?
The InChIKey is VOZLZNIPLVFJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN6O4S/c1-10-11(2)22-20(24-18(10)28)26-17(9-14(25-26)16-4-3-7-32-16)23-19(29)12-5-6-13(21)15(8-12)27(30)31/h3-9H,1-2H3,(H,23,29)(H,22,24,28).
What are the key properties of 4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-nitrobenzamide?
4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-nitrobenzamide has a molecular weight of 470.90 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-nitrobenzamide is sourced from PubChem (CID 136605198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).