3-[(2,3-dichlorophenyl)methyl]-5-morpholin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C18H15Cl2F3N4O2 — CID 71270927

IUPAC3-[(2,3-dichlorophenyl)methyl]-5-morpholin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(N2CCOCC2)nc2c(Cc3cccc(Cl)c3Cl)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C18H15Cl2F3N4O2/c19-12-3-1-2-10(15(12)20)8-11-16(18(21,22)23)25-27-14(28)9-13(24-17(11)27)26-4-6-29-7-5-26/h1-3,9,25H,4-8H2
InChIKeyCFGQYUDGROFTKE-UHFFFAOYSA-N
MW447.24 g/mol
LogP3.78
Rot. Bonds3

About 3-[(2,3-dichlorophenyl)methyl]-5-morpholin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-[(2,3-dichlorophenyl)methyl]-5-morpholin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 71270927) has the molecular formula C18H15Cl2F3N4O2 and a molecular weight of 447.24 g/mol. Its IUPAC name is 3-[(2,3-dichlorophenyl)methyl]-5-morpholin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2,3-dichlorophenyl)methyl]-5-morpholin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID71270927
Molecular FormulaC18H15Cl2F3N4O2
Molecular Weight447.24 g/mol
Exact Mass446.05
IUPAC Name3-[(2,3-dichlorophenyl)methyl]-5-morpholin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(N2CCOCC2)nc2c(Cc3cccc(Cl)c3Cl)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C18H15Cl2F3N4O2/c19-12-3-1-2-10(15(12)20)8-11-16(18(21,22)23)25-27-14(28)9-13(24-17(11)27)26-4-6-29-7-5-26/h1-3,9,25H,4-8H2
InChIKeyCFGQYUDGROFTKE-UHFFFAOYSA-N
XLogP3.78
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.24
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-5-morpholin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-5-morpholin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 71270927) is 3-[(2,3-dichlorophenyl)methyl]-5-morpholin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-[(2,3-dichlorophenyl)methyl]-5-morpholin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-[(2,3-dichlorophenyl)methyl]-5-morpholin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(N2CCOCC2)nc2c(Cc3cccc(Cl)c3Cl)c(C(F)(F)F)[nH]n12.
What is the InChIKey of 3-[(2,3-dichlorophenyl)methyl]-5-morpholin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CFGQYUDGROFTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N4O2/c19-12-3-1-2-10(15(12)20)8-11-16(18(21,22)23)25-27-14(28)9-13(24-17(11)27)26-4-6-29-7-5-26/h1-3,9,25H,4-8H2.
What are the key properties of 3-[(2,3-dichlorophenyl)methyl]-5-morpholin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-[(2,3-dichlorophenyl)methyl]-5-morpholin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 447.24 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dichlorophenyl)methyl]-5-morpholin-4-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 71270927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).