3-(hydroxymethyl)-1-[(R)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

C18H17F3N4O3 — CID 137067310

IUPAC3-(hydroxymethyl)-1-[(R)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCC1([C@H](c2ccc(C(F)(F)F)cc2)n2nc(CO)c3c(=O)[nH]c(=O)[nH]c32)CC1
InChIInChI=1S/C18H17F3N4O3/c1-17(6-7-17)13(9-2-4-10(5-3-9)18(19,20)21)25-14-12(11(8-26)24-25)15(27)23-16(28)22-14/h2-5,13,26H,6-8H2,1H3,(H2,22,23,27,28)/t13-/m0/s1
InChIKeyAJFUWUYQGUCFHS-ZDUSSCGKSA-N
MW394.35 g/mol
LogP2.31
Rot. Bonds4

About 3-(hydroxymethyl)-1-[(R)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

3-(hydroxymethyl)-1-[(R)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 137067310) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-[(R)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-[(R)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID137067310
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name3-(hydroxymethyl)-1-[(R)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCC1([C@H](c2ccc(C(F)(F)F)cc2)n2nc(CO)c3c(=O)[nH]c(=O)[nH]c32)CC1
InChIInChI=1S/C18H17F3N4O3/c1-17(6-7-17)13(9-2-4-10(5-3-9)18(19,20)21)25-14-12(11(8-26)24-25)15(27)23-16(28)22-14/h2-5,13,26H,6-8H2,1H3,(H2,22,23,27,28)/t13-/m0/s1
InChIKeyAJFUWUYQGUCFHS-ZDUSSCGKSA-N
XLogP2.31
TPSA103.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-[(R)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 3-(hydroxymethyl)-1-[(R)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 137067310) is 3-(hydroxymethyl)-1-[(R)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 3-(hydroxymethyl)-1-[(R)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 3-(hydroxymethyl)-1-[(R)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is CC1([C@H](c2ccc(C(F)(F)F)cc2)n2nc(CO)c3c(=O)[nH]c(=O)[nH]c32)CC1.
What is the InChIKey of 3-(hydroxymethyl)-1-[(R)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is AJFUWUYQGUCFHS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c1-17(6-7-17)13(9-2-4-10(5-3-9)18(19,20)21)25-14-12(11(8-26)24-25)15(27)23-16(28)22-14/h2-5,13,26H,6-8H2,1H3,(H2,22,23,27,28)/t13-/m0/s1.
What are the key properties of 3-(hydroxymethyl)-1-[(R)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
3-(hydroxymethyl)-1-[(R)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 394.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-[(R)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 137067310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).