6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde

C16H13F3N4O2 — CID 137106435

IUPAC6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde
SMILESCc1nc2c(c(C=O)nn2[C@@H](C)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C16H13F3N4O2/c1-8(10-3-5-11(6-4-10)16(17,18)19)23-14-13(12(7-24)22-23)15(25)21-9(2)20-14/h3-8H,1-2H3,(H,20,21,25)/t8-/m0/s1
InChIKeyLAPMNHGLCPMAHE-QMMMGPOBSA-N
MW350.30 g/mol
LogP2.87
Rot. Bonds3

About 6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde

6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde (PubChem CID 137106435) has the molecular formula C16H13F3N4O2 and a molecular weight of 350.30 g/mol. Its IUPAC name is 6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde
PubChem CID137106435
Molecular FormulaC16H13F3N4O2
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Name6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde
SMILESCc1nc2c(c(C=O)nn2[C@@H](C)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C16H13F3N4O2/c1-8(10-3-5-11(6-4-10)16(17,18)19)23-14-13(12(7-24)22-23)15(25)21-9(2)20-14/h3-8H,1-2H3,(H,20,21,25)/t8-/m0/s1
InChIKeyLAPMNHGLCPMAHE-QMMMGPOBSA-N
XLogP2.87
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3,6-dimethyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106566
2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde
CID 137106444
3-ethyl-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137277590
6-methyl-3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106570
6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
CID 137106438
3-(2-hydroxypropan-2-yl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106894
methyl 6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylate
CID 137106411
3-(2-hydroxy-2-methylpropyl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106741
1-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106550
[2,2-difluoro-2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]ethyl] 4-methylbenzenesulfonate
CID 137276128
6-cyclopentyl-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106763
3-(difluoromethyl)-6-methyl-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106852

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde?
The IUPAC name of 6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde (CID 137106435) is 6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde?
The canonical SMILES for 6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde is Cc1nc2c(c(C=O)nn2[C@@H](C)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of 6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde?
The InChIKey is LAPMNHGLCPMAHE-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H13F3N4O2/c1-8(10-3-5-11(6-4-10)16(17,18)19)23-14-13(12(7-24)22-23)15(25)21-9(2)20-14/h3-8H,1-2H3,(H,20,21,25)/t8-/m0/s1.
What are the key properties of 6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde?
6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde has a molecular weight of 350.30 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 137106435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).