[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

C17H13ClF4N4O2 — CID 19491382

IUPAC[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
SMILESO=C(C1CC(c2c(F)cccc2Cl)=NO1)N1CCC(C(F)(F)F)n2nccc21
InChIInChI=1S/C17H13ClF4N4O2/c18-9-2-1-3-10(19)15(9)11-8-12(28-24-11)16(27)25-7-5-13(17(20,21)22)26-14(25)4-6-23-26/h1-4,6,12-13H,5,7-8H2
InChIKeyMSHVCVRXKBCYLS-UHFFFAOYSA-N
MW416.76 g/mol
LogP3.71
Rot. Bonds2

About [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone (PubChem CID 19491382) has the molecular formula C17H13ClF4N4O2 and a molecular weight of 416.76 g/mol. Its IUPAC name is [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
PubChem CID19491382
Molecular FormulaC17H13ClF4N4O2
Molecular Weight416.76 g/mol
Exact Mass416.07
IUPAC Name[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
SMILESO=C(C1CC(c2c(F)cccc2Cl)=NO1)N1CCC(C(F)(F)F)n2nccc21
InChIInChI=1S/C17H13ClF4N4O2/c18-9-2-1-3-10(19)15(9)11-8-12(28-24-11)16(27)25-7-5-13(17(20,21)22)26-14(25)4-6-23-26/h1-4,6,12-13H,5,7-8H2
InChIKeyMSHVCVRXKBCYLS-UHFFFAOYSA-N
XLogP3.71
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.76
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
The IUPAC name of [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone (CID 19491382) is [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone.
What is the SMILES notation for [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
The canonical SMILES for [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone is O=C(C1CC(c2c(F)cccc2Cl)=NO1)N1CCC(C(F)(F)F)n2nccc21.
What is the InChIKey of [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
The InChIKey is MSHVCVRXKBCYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4N4O2/c18-9-2-1-3-10(19)15(9)11-8-12(28-24-11)16(27)25-7-5-13(17(20,21)22)26-14(25)4-6-23-26/h1-4,6,12-13H,5,7-8H2.
What are the key properties of [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone has a molecular weight of 416.76 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone is sourced from PubChem (CID 19491382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).