azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C18H17F3N4O2 — CID 1102035

IUPACazepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCCCCC1
InChIInChI=1S/C18H17F3N4O2/c19-18(20,21)15-10-12(14-6-5-9-27-14)22-16-11-13(23-25(15)16)17(26)24-7-3-1-2-4-8-24/h5-6,9-11H,1-4,7-8H2
InChIKeyWSIXOAPVRYRFSE-UHFFFAOYSA-N
MW378.35 g/mol
LogP4.02
Rot. Bonds2

About azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 1102035) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID1102035
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Nameazepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCCCCC1
InChIInChI=1S/C18H17F3N4O2/c19-18(20,21)15-10-12(14-6-5-9-27-14)22-16-11-13(23-25(15)16)17(26)24-7-3-1-2-4-8-24/h5-6,9-11H,1-4,7-8H2
InChIKeyWSIXOAPVRYRFSE-UHFFFAOYSA-N
XLogP4.02
TPSA63.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(Furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 6485369
N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(furan-2-yl)pyrimidin-4-yl)-2-(4-methylpiperazin-1-yl)acetamide
CID 24768401
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 24768415
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)acetamide
CID 24768421
3-Furanyl-[4-[5-(2-furanyl)-2-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone
CID 44640177
N7-(2-(4-(2,4-difluorophenyl)piperazin-1-yl)ethyl)-2-(furan-2-yl)-N7-methyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
CID 11476550
Anguizole
CID 1046082
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl](morpholin-4-yl)methanone
CID 1046563
5-(2-Furyl)-2-[(4-phenyl-1-piperazinyl)carbonyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1102034
3,4-dihydroisoquinolin-2(1H)-yl[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1164916
5-(2-furyl)-N-methyl-7-(trifluoromethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1223566
5-(Furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2056940

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 1102035) is azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is WSIXOAPVRYRFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c19-18(20,21)15-10-12(14-6-5-9-27-14)22-16-11-13(23-25(15)16)17(26)24-7-3-1-2-4-8-24/h5-6,9-11H,1-4,7-8H2.
What are the key properties of azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 378.35 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 1102035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).