3-(difluoromethyl)-1-[1-(4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

C15H14F2N4O2 — CID 137306310

IUPAC3-(difluoromethyl)-1-[1-(4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCc1ccc(C(C)n2nc(C(F)F)c3c(=O)[nH]c(=O)[nH]c32)cc1
InChIInChI=1S/C15H14F2N4O2/c1-7-3-5-9(6-4-7)8(2)21-13-10(11(20-21)12(16)17)14(22)19-15(23)18-13/h3-6,8,12H,1-2H3,(H2,18,19,22,23)
InChIKeyMSAZLPMQWITIEV-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.27
Rot. Bonds3

About 3-(difluoromethyl)-1-[1-(4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

3-(difluoromethyl)-1-[1-(4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 137306310) has the molecular formula C15H14F2N4O2 and a molecular weight of 320.30 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[1-(4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[1-(4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID137306310
Molecular FormulaC15H14F2N4O2
Molecular Weight320.30 g/mol
Exact Mass320.11
IUPAC Name3-(difluoromethyl)-1-[1-(4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCc1ccc(C(C)n2nc(C(F)F)c3c(=O)[nH]c(=O)[nH]c32)cc1
InChIInChI=1S/C15H14F2N4O2/c1-7-3-5-9(6-4-7)8(2)21-13-10(11(20-21)12(16)17)14(22)19-15(23)18-13/h3-6,8,12H,1-2H3,(H2,18,19,22,23)
InChIKeyMSAZLPMQWITIEV-UHFFFAOYSA-N
XLogP2.27
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-[1-(4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 3-(difluoromethyl)-1-[1-(4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 137306310) is 3-(difluoromethyl)-1-[1-(4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 3-(difluoromethyl)-1-[1-(4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 3-(difluoromethyl)-1-[1-(4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is Cc1ccc(C(C)n2nc(C(F)F)c3c(=O)[nH]c(=O)[nH]c32)cc1.
What is the InChIKey of 3-(difluoromethyl)-1-[1-(4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is MSAZLPMQWITIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4O2/c1-7-3-5-9(6-4-7)8(2)21-13-10(11(20-21)12(16)17)14(22)19-15(23)18-13/h3-6,8,12H,1-2H3,(H2,18,19,22,23).
What are the key properties of 3-(difluoromethyl)-1-[1-(4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
3-(difluoromethyl)-1-[1-(4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 320.30 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-[1-(4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 137306310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).