1-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperidine-4-carbonitrile

C18H18N6O — CID 135965634

IUPAC1-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(Cc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1
InChIInChI=1S/C18H18N6O/c19-10-13-6-8-23(9-7-13)12-16-21-17-15(18(25)22-16)11-20-24(17)14-4-2-1-3-5-14/h1-5,11,13H,6-9,12H2,(H,21,22,25)
InChIKeyUDZSBZCNBGEUGX-UHFFFAOYSA-N
MW334.38 g/mol
LogP1.84
Rot. Bonds3

About 1-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperidine-4-carbonitrile

1-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperidine-4-carbonitrile (PubChem CID 135965634) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is 1-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperidine-4-carbonitrile
PubChem CID135965634
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name1-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(Cc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1
InChIInChI=1S/C18H18N6O/c19-10-13-6-8-23(9-7-13)12-16-21-17-15(18(25)22-16)11-20-24(17)14-4-2-1-3-5-14/h1-5,11,13H,6-9,12H2,(H,21,22,25)
InChIKeyUDZSBZCNBGEUGX-UHFFFAOYSA-N
XLogP1.84
TPSA90.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(7-methyl-1,4-thiazepan-4-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137210509
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-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136706522
6-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136741996
6-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 138989463
6-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136902461
6-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136743382
6-[(4-hydroxy-1-azaspiro[4.4]nonan-1-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 138989716
6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136783626
6-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136829763
6-[[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136745062
6-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137274788

Frequently Asked Questions

What is the IUPAC name of 1-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperidine-4-carbonitrile (CID 135965634) is 1-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperidine-4-carbonitrile is N#CC1CCN(Cc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1.
What is the InChIKey of 1-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperidine-4-carbonitrile?
The InChIKey is UDZSBZCNBGEUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O/c19-10-13-6-8-23(9-7-13)12-16-21-17-15(18(25)22-16)11-20-24(17)14-4-2-1-3-5-14/h1-5,11,13H,6-9,12H2,(H,21,22,25).
What are the key properties of 1-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperidine-4-carbonitrile?
1-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperidine-4-carbonitrile has a molecular weight of 334.38 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 135965634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).