2-chloro-5-(chloromethyl)-3-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C11H7Cl2N3OS — CID 66974610

IUPAC2-chloro-5-(chloromethyl)-3-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CCl)nc2c(-c3cccs3)c(Cl)[nH]n12
InChIInChI=1S/C11H7Cl2N3OS/c12-5-6-4-8(17)16-11(14-6)9(10(13)15-16)7-2-1-3-18-7/h1-4,15H,5H2
InChIKeyJKXMXEPIGUHRCQ-UHFFFAOYSA-N
MW300.17 g/mol
LogP3.14
Rot. Bonds2

About 2-chloro-5-(chloromethyl)-3-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-chloro-5-(chloromethyl)-3-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 66974610) has the molecular formula C11H7Cl2N3OS and a molecular weight of 300.17 g/mol. Its IUPAC name is 2-chloro-5-(chloromethyl)-3-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-chloro-5-(chloromethyl)-3-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID66974610
Molecular FormulaC11H7Cl2N3OS
Molecular Weight300.17 g/mol
Exact Mass298.97
IUPAC Name2-chloro-5-(chloromethyl)-3-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CCl)nc2c(-c3cccs3)c(Cl)[nH]n12
InChIInChI=1S/C11H7Cl2N3OS/c12-5-6-4-8(17)16-11(14-6)9(10(13)15-16)7-2-1-3-18-7/h1-4,15H,5H2
InChIKeyJKXMXEPIGUHRCQ-UHFFFAOYSA-N
XLogP3.14
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(chloromethyl)-2-(4-chlorophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 66974884
5-(chloromethyl)-3-naphthalen-1-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 51356808
N-[(2-methyl-7-oxo-3-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 90307499
5-tert-butyl-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 66974913
5-propan-2-yl-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 66974856
5-[(3,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53045592
3-thiophen-2-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82274071
6-chloro-5-thiophen-2-yl-1H-pyrimidine-2,4-dione
CID 23648522
5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-7-one
CID 135974451
4-(chloromethyl)-2-thiophen-2-yl-1,3-oxazole
CID 2529531
2-[(3,4-dichlorophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one
CID 7659601
3-methyl-5-(1-methylpyrazol-4-yl)-2-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 46973840

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(chloromethyl)-3-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-chloro-5-(chloromethyl)-3-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 66974610) is 2-chloro-5-(chloromethyl)-3-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-chloro-5-(chloromethyl)-3-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-chloro-5-(chloromethyl)-3-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(CCl)nc2c(-c3cccs3)c(Cl)[nH]n12.
What is the InChIKey of 2-chloro-5-(chloromethyl)-3-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JKXMXEPIGUHRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N3OS/c12-5-6-4-8(17)16-11(14-6)9(10(13)15-16)7-2-1-3-18-7/h1-4,15H,5H2.
What are the key properties of 2-chloro-5-(chloromethyl)-3-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-chloro-5-(chloromethyl)-3-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 300.17 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(chloromethyl)-3-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 66974610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).