6-[5-(2-methoxycyclopentyl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C22H20F3N5O3 — CID 138557734

IUPAC6-[5-(2-methoxycyclopentyl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOC1CCCC1c1nnc(-c2c(C)nc3c(-c4ccccc4)c(C(F)(F)F)[nH]n3c2=O)o1
InChIInChI=1S/C22H20F3N5O3/c1-11-15(20-28-27-19(33-20)13-9-6-10-14(13)32-2)21(31)30-18(26-11)16(12-7-4-3-5-8-12)17(29-30)22(23,24)25/h3-5,7-8,13-14,29H,6,9-10H2,1-2H3
InChIKeyXAFNFUDHHBCELQ-UHFFFAOYSA-N
MW459.43 g/mol
LogP4.35
Rot. Bonds4

About 6-[5-(2-methoxycyclopentyl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-[5-(2-methoxycyclopentyl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 138557734) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is 6-[5-(2-methoxycyclopentyl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[5-(2-methoxycyclopentyl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID138557734
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name6-[5-(2-methoxycyclopentyl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOC1CCCC1c1nnc(-c2c(C)nc3c(-c4ccccc4)c(C(F)(F)F)[nH]n3c2=O)o1
InChIInChI=1S/C22H20F3N5O3/c1-11-15(20-28-27-19(33-20)13-9-6-10-14(13)32-2)21(31)30-18(26-11)16(12-7-4-3-5-8-12)17(29-30)22(23,24)25/h3-5,7-8,13-14,29H,6,9-10H2,1-2H3
InChIKeyXAFNFUDHHBCELQ-UHFFFAOYSA-N
XLogP4.35
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[5-(2-methoxycyclopentyl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-methoxycyclopentyl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[5-(2-methoxycyclopentyl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 138557734) is 6-[5-(2-methoxycyclopentyl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[5-(2-methoxycyclopentyl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[5-(2-methoxycyclopentyl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is COC1CCCC1c1nnc(-c2c(C)nc3c(-c4ccccc4)c(C(F)(F)F)[nH]n3c2=O)o1.
What is the InChIKey of 6-[5-(2-methoxycyclopentyl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XAFNFUDHHBCELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c1-11-15(20-28-27-19(33-20)13-9-6-10-14(13)32-2)21(31)30-18(26-11)16(12-7-4-3-5-8-12)17(29-30)22(23,24)25/h3-5,7-8,13-14,29H,6,9-10H2,1-2H3.
What are the key properties of 6-[5-(2-methoxycyclopentyl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-[5-(2-methoxycyclopentyl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 459.43 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-methoxycyclopentyl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 138557734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).