7-[chloro(difluoro)methyl]-N-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C18H9Cl2F3N4O2 — CID 1045794

IUPAC7-[chloro(difluoro)methyl]-N-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1
InChIInChI=1S/C18H9Cl2F3N4O2/c19-10-6-9(3-4-11(10)21)24-17(28)13-8-16-25-12(14-2-1-5-29-14)7-15(18(20,22)23)27(16)26-13/h1-8H,(H,24,28)
InChIKeyWBLAOZCLCNHZFM-UHFFFAOYSA-N
MW441.20 g/mol
LogP5.32
Rot. Bonds4

About 7-[chloro(difluoro)methyl]-N-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

7-[chloro(difluoro)methyl]-N-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1045794) has the molecular formula C18H9Cl2F3N4O2 and a molecular weight of 441.20 g/mol. Its IUPAC name is 7-[chloro(difluoro)methyl]-N-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-[chloro(difluoro)methyl]-N-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1045794
Molecular FormulaC18H9Cl2F3N4O2
Molecular Weight441.20 g/mol
Exact Mass440.01
IUPAC Name7-[chloro(difluoro)methyl]-N-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1
InChIInChI=1S/C18H9Cl2F3N4O2/c19-10-6-9(3-4-11(10)21)24-17(28)13-8-16-25-12(14-2-1-5-29-14)7-15(18(20,22)23)27(16)26-13/h1-8H,(H,24,28)
InChIKeyWBLAOZCLCNHZFM-UHFFFAOYSA-N
XLogP5.32
TPSA72.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.20
LogP ≤ 55.32
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]-N-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 7-[chloro(difluoro)methyl]-N-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1045794) is 7-[chloro(difluoro)methyl]-N-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-[chloro(difluoro)methyl]-N-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 7-[chloro(difluoro)methyl]-N-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1.
What is the InChIKey of 7-[chloro(difluoro)methyl]-N-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is WBLAOZCLCNHZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F3N4O2/c19-10-6-9(3-4-11(10)21)24-17(28)13-8-16-25-12(14-2-1-5-29-14)7-15(18(20,22)23)27(16)26-13/h1-8H,(H,24,28).
What are the key properties of 7-[chloro(difluoro)methyl]-N-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
7-[chloro(difluoro)methyl]-N-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 441.20 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro(difluoro)methyl]-N-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1045794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).