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

C18H15F6N5O — CID 136902461

IUPAC6-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCC(C(F)(F)F)(C(F)(F)F)C2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C18H15F6N5O/c19-17(20,21)16(18(22,23)24)6-7-28(10-16)9-13-26-14-12(15(30)27-13)8-25-29(14)11-4-2-1-3-5-11/h1-5,8H,6-7,9-10H2,(H,26,27,30)
InChIKeyYZMJZEMIQABQGI-UHFFFAOYSA-N
MW431.34 g/mol
LogP3.43
Rot. Bonds3

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

6-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136902461) has the molecular formula C18H15F6N5O and a molecular weight of 431.34 g/mol. Its IUPAC name is 6-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136902461
Molecular FormulaC18H15F6N5O
Molecular Weight431.34 g/mol
Exact Mass431.12
IUPAC Name6-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCC(C(F)(F)F)(C(F)(F)F)C2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C18H15F6N5O/c19-17(20,21)16(18(22,23)24)6-7-28(10-16)9-13-26-14-12(15(30)27-13)8-25-29(14)11-4-2-1-3-5-11/h1-5,8H,6-7,9-10H2,(H,26,27,30)
InChIKeyYZMJZEMIQABQGI-UHFFFAOYSA-N
XLogP3.43
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperidine-4-carbonitrile
CID 135965634
6-[(7-methyl-1,4-thiazepan-4-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137210509
6-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136743382
6-[[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136706522
6-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 138989463
6-[(4-hydroxy-1-azaspiro[4.4]nonan-1-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 138989716
6-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136741996
1-phenyl-6-[(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137242950
6-[[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136745062
6-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136829763
6-[(1-methylcyclopentyl)methylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275297
1-phenyl-6-piperazin-1-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136991240

Frequently Asked Questions

What is the IUPAC name of 6-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136902461) is 6-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(CN2CCC(C(F)(F)F)(C(F)(F)F)C2)nc2c1cnn2-c1ccccc1.
What is the InChIKey of 6-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is YZMJZEMIQABQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N5O/c19-17(20,21)16(18(22,23)24)6-7-28(10-16)9-13-26-14-12(15(30)27-13)8-25-29(14)11-4-2-1-3-5-11/h1-5,8H,6-7,9-10H2,(H,26,27,30).
What are the key properties of 6-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 431.34 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136902461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).