3-cyclopropyl-1-[1-(3,4-difluorophenyl)ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C17H16F2N4O — CID 137289735

IUPAC3-cyclopropyl-1-[1-(3,4-difluorophenyl)ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(C3CC3)nn2C(C)c2ccc(F)c(F)c2)c(=O)[nH]1
InChIInChI=1S/C17H16F2N4O/c1-8(11-5-6-12(18)13(19)7-11)23-16-14(15(22-23)10-3-4-10)17(24)21-9(2)20-16/h5-8,10H,3-4H2,1-2H3,(H,20,21,24)
InChIKeyYQUDKYNNYNGWJY-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.19
Rot. Bonds3

About 3-cyclopropyl-1-[1-(3,4-difluorophenyl)ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

3-cyclopropyl-1-[1-(3,4-difluorophenyl)ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137289735) has the molecular formula C17H16F2N4O and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-cyclopropyl-1-[1-(3,4-difluorophenyl)ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-1-[1-(3,4-difluorophenyl)ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137289735
Molecular FormulaC17H16F2N4O
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name3-cyclopropyl-1-[1-(3,4-difluorophenyl)ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(C3CC3)nn2C(C)c2ccc(F)c(F)c2)c(=O)[nH]1
InChIInChI=1S/C17H16F2N4O/c1-8(11-5-6-12(18)13(19)7-11)23-16-14(15(22-23)10-3-4-10)17(24)21-9(2)20-16/h5-8,10H,3-4H2,1-2H3,(H,20,21,24)
InChIKeyYQUDKYNNYNGWJY-UHFFFAOYSA-N
XLogP3.19
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-1-[1-(4,5-difluoro-2-pyridinyl)ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 146595200
3-cyclopropyl-6-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137289743
3-cyclopropyl-6-methyl-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;3-cyclopropyl-6-methyl-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 162100472
3-cyclopropyl-6-methyl-1-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137289651
1-[1-(6-cyclopropyl-3-pyridinyl)ethyl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137289719
3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106459
3-cyclopentyl-6-methyl-1-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137304576
3-cyclopropyl-1-[(1R)-1-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 146728067
3,6-dimethyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106566
3-(hydroxymethyl)-6-methyl-1-[(1R)-1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106833
6-methyl-1-[1-(4-methylphenyl)ethyl]-3-(oxetan-3-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137277595
3-ethyl-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137277590

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[1-(3,4-difluorophenyl)ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-cyclopropyl-1-[1-(3,4-difluorophenyl)ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137289735) is 3-cyclopropyl-1-[1-(3,4-difluorophenyl)ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-cyclopropyl-1-[1-(3,4-difluorophenyl)ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-cyclopropyl-1-[1-(3,4-difluorophenyl)ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(C3CC3)nn2C(C)c2ccc(F)c(F)c2)c(=O)[nH]1.
What is the InChIKey of 3-cyclopropyl-1-[1-(3,4-difluorophenyl)ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is YQUDKYNNYNGWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O/c1-8(11-5-6-12(18)13(19)7-11)23-16-14(15(22-23)10-3-4-10)17(24)21-9(2)20-16/h5-8,10H,3-4H2,1-2H3,(H,20,21,24).
What are the key properties of 3-cyclopropyl-1-[1-(3,4-difluorophenyl)ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-cyclopropyl-1-[1-(3,4-difluorophenyl)ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 330.34 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[1-(3,4-difluorophenyl)ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137289735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).