2-chloro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide

C19H14ClN5O2S — CID 136605422

IUPAC2-chloro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
SMILESO=C(CCl)Nc1cc(-c2cccs2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C19H14ClN5O2S/c20-11-18(27)22-16-9-14(15-7-4-8-28-15)24-25(16)19-21-13(10-17(26)23-19)12-5-2-1-3-6-12/h1-10H,11H2,(H,22,27)(H,21,23,26)
InChIKeyAYJSWMLMYNNFRG-UHFFFAOYSA-N
MW411.87 g/mol
LogP3.53
Rot. Bonds5

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

2-chloro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide (PubChem CID 136605422) has the molecular formula C19H14ClN5O2S and a molecular weight of 411.87 g/mol. Its IUPAC name is 2-chloro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
PubChem CID136605422
Molecular FormulaC19H14ClN5O2S
Molecular Weight411.87 g/mol
Exact Mass411.06
IUPAC Name2-chloro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
SMILESO=C(CCl)Nc1cc(-c2cccs2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C19H14ClN5O2S/c20-11-18(27)22-16-9-14(15-7-4-8-28-15)24-25(16)19-21-13(10-17(26)23-19)12-5-2-1-3-6-12/h1-10H,11H2,(H,22,27)(H,21,23,26)
InChIKeyAYJSWMLMYNNFRG-UHFFFAOYSA-N
XLogP3.53
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.53
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

N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-thiophen-2-ylacetamide
CID 136605503
5-bromo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide
CID 136605513
3,4,5-triethoxy-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136605444
N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 135912497
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-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,3-diphenylpropanamide
CID 136604951
N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide
CID 136604738
1-(4-fluorophenyl)-5-oxo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]pyrrolidine-3-carboxamide
CID 136605523
N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,3-diphenylpropanamide
CID 136605106
3,3-dimethyl-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide
CID 136605690
N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-naphthalen-2-yloxyacetamide
CID 136604797
2-cyclopentyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
CID 136604747

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide?
The IUPAC name of 2-chloro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide (CID 136605422) is 2-chloro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-chloro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide is O=C(CCl)Nc1cc(-c2cccs2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 2-chloro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide?
The InChIKey is AYJSWMLMYNNFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O2S/c20-11-18(27)22-16-9-14(15-7-4-8-28-15)24-25(16)19-21-13(10-17(26)23-19)12-5-2-1-3-6-12/h1-10H,11H2,(H,22,27)(H,21,23,26).
What are the key properties of 2-chloro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide?
2-chloro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide has a molecular weight of 411.87 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide is sourced from PubChem (CID 136605422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).