1-pyridin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H12F3N5O2 — CID 135884616

IUPAC1-pyridin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2OC(F)(F)F)nc2c1cnn2-c1cccnc1
InChIInChI=1S/C18H12F3N5O2/c19-18(20,21)28-14-6-2-1-4-11(14)8-15-24-16-13(17(27)25-15)10-23-26(16)12-5-3-7-22-9-12/h1-7,9-10H,8H2,(H,24,25,27)
InChIKeyCYCWIKRWWDGQRB-UHFFFAOYSA-N
MW387.32 g/mol
LogP2.99
Rot. Bonds4

About 1-pyridin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-pyridin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135884616) has the molecular formula C18H12F3N5O2 and a molecular weight of 387.32 g/mol. Its IUPAC name is 1-pyridin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-pyridin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135884616
Molecular FormulaC18H12F3N5O2
Molecular Weight387.32 g/mol
Exact Mass387.09
IUPAC Name1-pyridin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2OC(F)(F)F)nc2c1cnn2-c1cccnc1
InChIInChI=1S/C18H12F3N5O2/c19-18(20,21)28-14-6-2-1-4-11(14)8-15-24-16-13(17(27)25-15)10-23-26(16)12-5-3-7-22-9-12/h1-7,9-10H,8H2,(H,24,25,27)
InChIKeyCYCWIKRWWDGQRB-UHFFFAOYSA-N
XLogP2.99
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid
CID 135884608
1-(2,6-dichlorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135884602
4-chloro-3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid
CID 135884609
3-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 162578810
6-(chloromethyl)-1-(3-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 166514772
6-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136902461
1-phenyl-6-[3-(2,2,2-trifluoroethoxy)anilino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137258316
6-benzyl-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 163926898
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-phenylpropanamide
CID 135677117
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 135979038
6-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136829763
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanoate
CID 135739478

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-pyridin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135884616) is 1-pyridin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-pyridin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-pyridin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(Cc2ccccc2OC(F)(F)F)nc2c1cnn2-c1cccnc1.
What is the InChIKey of 1-pyridin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is CYCWIKRWWDGQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O2/c19-18(20,21)28-14-6-2-1-4-11(14)8-15-24-16-13(17(27)25-15)10-23-26(16)12-5-3-7-22-9-12/h1-7,9-10H,8H2,(H,24,25,27).
What are the key properties of 1-pyridin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-pyridin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 387.32 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135884616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).