6-methyl-1-[(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H18F6N4O — CID 137106466

IUPAC6-methyl-1-[(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(CC(F)(F)F)nn2C(c2ccc(C(F)(F)F)cc2)C2(C)CC2)c(=O)[nH]1
InChIInChI=1S/C20H18F6N4O/c1-10-27-16-14(17(31)28-10)13(9-19(21,22)23)29-30(16)15(18(2)7-8-18)11-3-5-12(6-4-11)20(24,25)26/h3-6,15H,7-9H2,1-2H3,(H,27,28,31)
InChIKeyKCEZELJGDKCTLE-UHFFFAOYSA-N
MW444.38 g/mol
LogP4.94
Rot. Bonds4

About 6-methyl-1-[(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-methyl-1-[(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137106466) has the molecular formula C20H18F6N4O and a molecular weight of 444.38 g/mol. Its IUPAC name is 6-methyl-1-[(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-1-[(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137106466
Molecular FormulaC20H18F6N4O
Molecular Weight444.38 g/mol
Exact Mass444.14
IUPAC Name6-methyl-1-[(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(CC(F)(F)F)nn2C(c2ccc(C(F)(F)F)cc2)C2(C)CC2)c(=O)[nH]1
InChIInChI=1S/C20H18F6N4O/c1-10-27-16-14(17(31)28-10)13(9-19(21,22)23)29-30(16)15(18(2)7-8-18)11-3-5-12(6-4-11)20(24,25)26/h3-6,15H,7-9H2,1-2H3,(H,27,28,31)
InChIKeyKCEZELJGDKCTLE-UHFFFAOYSA-N
XLogP4.94
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-1-[(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137106466) is 6-methyl-1-[(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-1-[(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-1-[(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(CC(F)(F)F)nn2C(c2ccc(C(F)(F)F)cc2)C2(C)CC2)c(=O)[nH]1.
What is the InChIKey of 6-methyl-1-[(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KCEZELJGDKCTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N4O/c1-10-27-16-14(17(31)28-10)13(9-19(21,22)23)29-30(16)15(18(2)7-8-18)11-3-5-12(6-4-11)20(24,25)26/h3-6,15H,7-9H2,1-2H3,(H,27,28,31).
What are the key properties of 6-methyl-1-[(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-methyl-1-[(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 444.38 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137106466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).