methyl 4,6-dimethoxy-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[5,4-d]pyrimidine-3-carboxylate

C18H17F3N4O4 — CID 134539018

IUPACmethyl 4,6-dimethoxy-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCOC(=O)c1nn(C(C)c2ccc(C(F)(F)F)cc2)c2nc(OC)nc(OC)c12
InChIInChI=1S/C18H17F3N4O4/c1-9(10-5-7-11(8-6-10)18(19,20)21)25-14-12(13(24-25)16(26)28-3)15(27-2)23-17(22-14)29-4/h5-9H,1-4H3
InChIKeyMXJGBKYJFZNBFH-UHFFFAOYSA-N
MW410.35 g/mol
LogP3.26
Rot. Bonds5

About methyl 4,6-dimethoxy-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[5,4-d]pyrimidine-3-carboxylate

methyl 4,6-dimethoxy-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[5,4-d]pyrimidine-3-carboxylate (PubChem CID 134539018) has the molecular formula C18H17F3N4O4 and a molecular weight of 410.35 g/mol. Its IUPAC name is methyl 4,6-dimethoxy-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[5,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-dimethoxy-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[5,4-d]pyrimidine-3-carboxylate
PubChem CID134539018
Molecular FormulaC18H17F3N4O4
Molecular Weight410.35 g/mol
Exact Mass410.12
IUPAC Namemethyl 4,6-dimethoxy-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCOC(=O)c1nn(C(C)c2ccc(C(F)(F)F)cc2)c2nc(OC)nc(OC)c12
InChIInChI=1S/C18H17F3N4O4/c1-9(10-5-7-11(8-6-10)18(19,20)21)25-14-12(13(24-25)16(26)28-3)15(27-2)23-17(22-14)29-4/h5-9H,1-4H3
InChIKeyMXJGBKYJFZNBFH-UHFFFAOYSA-N
XLogP3.26
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylate
CID 137106411
3-(hydroxymethyl)-6-(methoxymethyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;3-(hydroxymethyl)-6-(methoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 158134201
4,6-dimethoxy-3-(phenylmethoxymethyl)-1-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]pyrazolo[5,4-d]pyrimidine
CID 134538853
3,6-dimethyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106566
3-(2-hydroxypropan-2-yl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106894
3-(difluoromethyl)-6-(methoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106504
3-(fluoromethyl)-6-[(4-methoxyphenyl)methyl]-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106725
3-ethyl-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137277590
6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde
CID 137106435
methyl 4-amino-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 107346344
3-(2-hydroxy-2-methylpropyl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106741
6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
CID 137106438

Frequently Asked Questions

What is the IUPAC name of methyl 4,6-dimethoxy-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[5,4-d]pyrimidine-3-carboxylate?
The IUPAC name of methyl 4,6-dimethoxy-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[5,4-d]pyrimidine-3-carboxylate (CID 134539018) is methyl 4,6-dimethoxy-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[5,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 4,6-dimethoxy-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[5,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for methyl 4,6-dimethoxy-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[5,4-d]pyrimidine-3-carboxylate is COC(=O)c1nn(C(C)c2ccc(C(F)(F)F)cc2)c2nc(OC)nc(OC)c12.
What is the InChIKey of methyl 4,6-dimethoxy-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[5,4-d]pyrimidine-3-carboxylate?
The InChIKey is MXJGBKYJFZNBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O4/c1-9(10-5-7-11(8-6-10)18(19,20)21)25-14-12(13(24-25)16(26)28-3)15(27-2)23-17(22-14)29-4/h5-9H,1-4H3.
What are the key properties of methyl 4,6-dimethoxy-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[5,4-d]pyrimidine-3-carboxylate?
methyl 4,6-dimethoxy-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[5,4-d]pyrimidine-3-carboxylate has a molecular weight of 410.35 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dimethoxy-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[5,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 134539018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).