6-methyl-3-(1H-pyrazol-4-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H15F3N6O — CID 137106537

IUPAC6-methyl-3-(1H-pyrazol-4-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(-c3cn[nH]c3)nn2[C@@H](C)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C18H15F3N6O/c1-9(11-3-5-13(6-4-11)18(19,20)21)27-16-14(17(28)25-10(2)24-16)15(26-27)12-7-22-23-8-12/h3-9H,1-2H3,(H,22,23)(H,24,25,28)/t9-/m0/s1
InChIKeyKEEHBZUKSIDMGF-VIFPVBQESA-N
MW388.35 g/mol
LogP3.45
Rot. Bonds3

About 6-methyl-3-(1H-pyrazol-4-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-methyl-3-(1H-pyrazol-4-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137106537) has the molecular formula C18H15F3N6O and a molecular weight of 388.35 g/mol. Its IUPAC name is 6-methyl-3-(1H-pyrazol-4-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3-(1H-pyrazol-4-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137106537
Molecular FormulaC18H15F3N6O
Molecular Weight388.35 g/mol
Exact Mass388.13
IUPAC Name6-methyl-3-(1H-pyrazol-4-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(-c3cn[nH]c3)nn2[C@@H](C)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C18H15F3N6O/c1-9(11-3-5-13(6-4-11)18(19,20)21)27-16-14(17(28)25-10(2)24-16)15(26-27)12-7-22-23-8-12/h3-9H,1-2H3,(H,22,23)(H,24,25,28)/t9-/m0/s1
InChIKeyKEEHBZUKSIDMGF-VIFPVBQESA-N
XLogP3.45
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(1H-pyrazol-4-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-3-(1H-pyrazol-4-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137106537) is 6-methyl-3-(1H-pyrazol-4-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-3-(1H-pyrazol-4-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-3-(1H-pyrazol-4-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(-c3cn[nH]c3)nn2[C@@H](C)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of 6-methyl-3-(1H-pyrazol-4-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KEEHBZUKSIDMGF-VIFPVBQESA-N. The full InChI is InChI=1S/C18H15F3N6O/c1-9(11-3-5-13(6-4-11)18(19,20)21)27-16-14(17(28)25-10(2)24-16)15(26-27)12-7-22-23-8-12/h3-9H,1-2H3,(H,22,23)(H,24,25,28)/t9-/m0/s1.
What are the key properties of 6-methyl-3-(1H-pyrazol-4-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-methyl-3-(1H-pyrazol-4-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 388.35 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(1H-pyrazol-4-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137106537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).