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

C18H15F3N6O — CID 137106538

IUPAC6-methyl-3-(1H-pyrazol-4-yl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(-c3cn[nH]c3)nn2C(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)
InChIKeyKEEHBZUKSIDMGF-UHFFFAOYSA-N
MW388.35 g/mol
LogP3.45
Rot. Bonds3

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

6-methyl-3-(1H-pyrazol-4-yl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137106538) 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-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3-(1H-pyrazol-4-yl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137106538
Molecular FormulaC18H15F3N6O
Molecular Weight388.35 g/mol
Exact Mass388.13
IUPAC Name6-methyl-3-(1H-pyrazol-4-yl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(-c3cn[nH]c3)nn2C(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)
InChIKeyKEEHBZUKSIDMGF-UHFFFAOYSA-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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Related Compounds

5-phenyl-7-(trifluoromethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 648708
3,6-dimethyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137106566
2-fluoro-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyridine-3-carboxamide
CID 118716967
N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 655400
N-methyl-5-phenyl-7-(trifluoromethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 644705
1-(5-Ethylthiazol-2-yl)ethanone
CID 118362579
2-(1-Benzylpyrazol-4-yl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983684
WO2022098970, Example 8
CID 163292166
1-ethyl-3-methyl-N-[2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]pyrazole-4-carboxamide
CID 16676103
1-ethyl-5-methyl-N-[2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]pyrazole-4-carboxamide
CID 16676104
N-(2-benzylpyrazol-3-yl)-1-tert-butyl-5-methylpyrazole-4-carboxamide
CID 47037212
1-ethyl-N-{1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-3-yl}-1H-pyrazole-3-carboxamide
CID 91887870

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(1H-pyrazol-4-yl)-1-[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-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137106538) is 6-methyl-3-(1H-pyrazol-4-yl)-1-[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-[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-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(-c3cn[nH]c3)nn2C(C)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of 6-methyl-3-(1H-pyrazol-4-yl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KEEHBZUKSIDMGF-UHFFFAOYSA-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).
What are the key properties of 6-methyl-3-(1H-pyrazol-4-yl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-methyl-3-(1H-pyrazol-4-yl)-1-[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-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137106538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).