3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C17H8Cl2F3N5O2 — CID 1113763

IUPAC3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cccnc1Cl)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl
InChIInChI=1S/C17H8Cl2F3N5O2/c18-12-13(16(28)25-8-3-1-5-23-14(8)19)26-27-11(17(20,21)22)7-9(24-15(12)27)10-4-2-6-29-10/h1-7H,(H,25,28)
InChIKeyFLFFTXPEOQGRFV-UHFFFAOYSA-N
MW442.18 g/mol
LogP4.96
Rot. Bonds3

About 3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1113763) has the molecular formula C17H8Cl2F3N5O2 and a molecular weight of 442.18 g/mol. Its IUPAC name is 3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1113763
Molecular FormulaC17H8Cl2F3N5O2
Molecular Weight442.18 g/mol
Exact Mass441.00
IUPAC Name3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cccnc1Cl)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl
InChIInChI=1S/C17H8Cl2F3N5O2/c18-12-13(16(28)25-8-3-1-5-23-14(8)19)26-27-11(17(20,21)22)7-9(24-15(12)27)10-4-2-6-29-10/h1-7H,(H,25,28)
InChIKeyFLFFTXPEOQGRFV-UHFFFAOYSA-N
XLogP4.96
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.18
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1113763) is 3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cccnc1Cl)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl.
What is the InChIKey of 3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is FLFFTXPEOQGRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl2F3N5O2/c18-12-13(16(28)25-8-3-1-5-23-14(8)19)26-27-11(17(20,21)22)7-9(24-15(12)27)10-4-2-6-29-10/h1-7H,(H,25,28).
What are the key properties of 3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 442.18 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1113763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).