[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone

C18H13ClF4N4O2 — CID 1202821

IUPAC[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl)N1CCOCC1
InChIInChI=1S/C18H13ClF4N4O2/c19-14-15(17(28)26-5-7-29-8-6-26)25-27-13(18(21,22)23)9-12(24-16(14)27)10-1-3-11(20)4-2-10/h1-4,9H,5-8H2
InChIKeyLSBKNLSIMUONSG-UHFFFAOYSA-N
MW428.77 g/mol
LogP3.68
Rot. Bonds2

About [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone

[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 1202821) has the molecular formula C18H13ClF4N4O2 and a molecular weight of 428.77 g/mol. Its IUPAC name is [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
PubChem CID1202821
Molecular FormulaC18H13ClF4N4O2
Molecular Weight428.77 g/mol
Exact Mass428.07
IUPAC Name[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl)N1CCOCC1
InChIInChI=1S/C18H13ClF4N4O2/c19-14-15(17(28)26-5-7-29-8-6-26)25-27-13(18(21,22)23)9-12(24-16(14)27)10-1-3-11(20)4-2-10/h1-4,9H,5-8H2
InChIKeyLSBKNLSIMUONSG-UHFFFAOYSA-N
XLogP3.68
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.77
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone (CID 1202821) is [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone is O=C(c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl)N1CCOCC1.
What is the InChIKey of [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is LSBKNLSIMUONSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF4N4O2/c19-14-15(17(28)26-5-7-29-8-6-26)25-27-13(18(21,22)23)9-12(24-16(14)27)10-1-3-11(20)4-2-10/h1-4,9H,5-8H2.
What are the key properties of [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone?
[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 428.77 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 1202821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).