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

C18H20ClN5O2S — CID 136605165

IUPAC3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,2-dimethylpropanamide
SMILESCc1nc(-n2nc(-c3cccs3)cc2NC(=O)C(C)(C)CCl)[nH]c(=O)c1C
InChIInChI=1S/C18H20ClN5O2S/c1-10-11(2)20-17(22-15(10)25)24-14(21-16(26)18(3,4)9-19)8-12(23-24)13-6-5-7-27-13/h5-8H,9H2,1-4H3,(H,21,26)(H,20,22,25)
InChIKeyAGGQJFLRAAQQML-UHFFFAOYSA-N
MW405.91 g/mol
LogP3.50
Rot. Bonds5

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

3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,2-dimethylpropanamide (PubChem CID 136605165) has the molecular formula C18H20ClN5O2S and a molecular weight of 405.91 g/mol. Its IUPAC name is 3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,2-dimethylpropanamide
PubChem CID136605165
Molecular FormulaC18H20ClN5O2S
Molecular Weight405.91 g/mol
Exact Mass405.10
IUPAC Name3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,2-dimethylpropanamide
SMILESCc1nc(-n2nc(-c3cccs3)cc2NC(=O)C(C)(C)CCl)[nH]c(=O)c1C
InChIInChI=1S/C18H20ClN5O2S/c1-10-11(2)20-17(22-15(10)25)24-14(21-16(26)18(3,4)9-19)8-12(23-24)13-6-5-7-27-13/h5-8H,9H2,1-4H3,(H,21,26)(H,20,22,25)
InChIKeyAGGQJFLRAAQQML-UHFFFAOYSA-N
XLogP3.50
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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
2,5-dichloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136605188
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-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-nitrophenyl)acetamide
CID 136605218
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-(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
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-(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
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-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]butanamide
CID 136605545

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,2-dimethylpropanamide (CID 136605165) is 3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,2-dimethylpropanamide is Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)C(C)(C)CCl)[nH]c(=O)c1C.
What is the InChIKey of 3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,2-dimethylpropanamide?
The InChIKey is AGGQJFLRAAQQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2S/c1-10-11(2)20-17(22-15(10)25)24-14(21-16(26)18(3,4)9-19)8-12(23-24)13-6-5-7-27-13/h5-8H,9H2,1-4H3,(H,21,26)(H,20,22,25).
What are the key properties of 3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,2-dimethylpropanamide?
3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,2-dimethylpropanamide has a molecular weight of 405.91 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 136605165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).