7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide

C12H7ClF2N4OS — CID 706726

IUPAC7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESNC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1
InChIInChI=1S/C12H7ClF2N4OS/c13-12(14,15)9-4-6(8-2-1-3-21-8)17-10-5-7(11(16)20)18-19(9)10/h1-5H,(H2,16,20)
InChIKeyZGOXWIOXXJPDKY-UHFFFAOYSA-N
MW328.73 g/mol
LogP2.84
Rot. Bonds3

About 7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide

7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 706726) has the molecular formula C12H7ClF2N4OS and a molecular weight of 328.73 g/mol. Its IUPAC name is 7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID706726
Molecular FormulaC12H7ClF2N4OS
Molecular Weight328.73 g/mol
Exact Mass328.00
IUPAC Name7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESNC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1
InChIInChI=1S/C12H7ClF2N4OS/c13-12(14,15)9-4-6(8-2-1-3-21-8)17-10-5-7(11(16)20)18-19(9)10/h1-5H,(H2,16,20)
InChIKeyZGOXWIOXXJPDKY-UHFFFAOYSA-N
XLogP2.84
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 706726) is 7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide is NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1.
What is the InChIKey of 7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ZGOXWIOXXJPDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF2N4OS/c13-12(14,15)9-4-6(8-2-1-3-21-8)17-10-5-7(11(16)20)18-19(9)10/h1-5H,(H2,16,20).
What are the key properties of 7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 328.73 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 706726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).