1-cyclopentyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H18F3N5O — CID 136969935

IUPAC1-cyclopentyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCc2ccc(C(F)(F)F)cc2)nc2c1cnn2C1CCCC1
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)12-7-5-11(6-8-12)9-22-17-24-15-14(16(27)25-17)10-23-26(15)13-3-1-2-4-13/h5-8,10,13H,1-4,9H2,(H2,22,24,25,27)
InChIKeyVRGYZCHYNCJBKK-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.87
Rot. Bonds4

About 1-cyclopentyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-cyclopentyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136969935) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is 1-cyclopentyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopentyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136969935
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name1-cyclopentyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCc2ccc(C(F)(F)F)cc2)nc2c1cnn2C1CCCC1
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)12-7-5-11(6-8-12)9-22-17-24-15-14(16(27)25-17)10-23-26(15)13-3-1-2-4-13/h5-8,10,13H,1-4,9H2,(H2,22,24,25,27)
InChIKeyVRGYZCHYNCJBKK-UHFFFAOYSA-N
XLogP3.87
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-cyclopentyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136969935) is 1-cyclopentyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclopentyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclopentyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(NCc2ccc(C(F)(F)F)cc2)nc2c1cnn2C1CCCC1.
What is the InChIKey of 1-cyclopentyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is VRGYZCHYNCJBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O/c19-18(20,21)12-7-5-11(6-8-12)9-22-17-24-15-14(16(27)25-17)10-23-26(15)13-3-1-2-4-13/h5-8,10,13H,1-4,9H2,(H2,22,24,25,27).
What are the key properties of 1-cyclopentyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-cyclopentyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 377.37 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136969935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).