3-(fluoromethyl)-6-methyl-1-[[(1R)-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C15H14F4N4O — CID 137276130

IUPAC3-(fluoromethyl)-6-methyl-1-[[(1R)-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(CF)nn2C[C@]2(C(F)(F)F)C=CC=CC2)c(=O)[nH]1
InChIInChI=1S/C15H14F4N4O/c1-9-20-12-11(13(24)21-9)10(7-16)22-23(12)8-14(15(17,18)19)5-3-2-4-6-14/h2-5H,6-8H2,1H3,(H,20,21,24)/t14-/m0/s1
InChIKeyCARMJLKWPKZJTC-AWEZNQCLSA-N
MW342.30 g/mol
LogP2.96
Rot. Bonds3

About 3-(fluoromethyl)-6-methyl-1-[[(1R)-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

3-(fluoromethyl)-6-methyl-1-[[(1R)-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137276130) has the molecular formula C15H14F4N4O and a molecular weight of 342.30 g/mol. Its IUPAC name is 3-(fluoromethyl)-6-methyl-1-[[(1R)-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(fluoromethyl)-6-methyl-1-[[(1R)-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137276130
Molecular FormulaC15H14F4N4O
Molecular Weight342.30 g/mol
Exact Mass342.11
IUPAC Name3-(fluoromethyl)-6-methyl-1-[[(1R)-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(CF)nn2C[C@]2(C(F)(F)F)C=CC=CC2)c(=O)[nH]1
InChIInChI=1S/C15H14F4N4O/c1-9-20-12-11(13(24)21-9)10(7-16)22-23(12)8-14(15(17,18)19)5-3-2-4-6-14/h2-5H,6-8H2,1H3,(H,20,21,24)/t14-/m0/s1
InChIKeyCARMJLKWPKZJTC-AWEZNQCLSA-N
XLogP2.96
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-6-methyl-1-[[(1R)-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-(fluoromethyl)-6-methyl-1-[[(1R)-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137276130) is 3-(fluoromethyl)-6-methyl-1-[[(1R)-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(fluoromethyl)-6-methyl-1-[[(1R)-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(fluoromethyl)-6-methyl-1-[[(1R)-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(CF)nn2C[C@]2(C(F)(F)F)C=CC=CC2)c(=O)[nH]1.
What is the InChIKey of 3-(fluoromethyl)-6-methyl-1-[[(1R)-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is CARMJLKWPKZJTC-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14F4N4O/c1-9-20-12-11(13(24)21-9)10(7-16)22-23(12)8-14(15(17,18)19)5-3-2-4-6-14/h2-5H,6-8H2,1H3,(H,20,21,24)/t14-/m0/s1.
What are the key properties of 3-(fluoromethyl)-6-methyl-1-[[(1R)-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-(fluoromethyl)-6-methyl-1-[[(1R)-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 342.30 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-6-methyl-1-[[(1R)-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137276130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).