8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione

C17H15FN6O2 — CID 11544894

IUPAC8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(C)c1=O
InChIInChI=1S/C17H15FN6O2/c1-22-15-13(16(25)23(2)17(22)26)20-14(21-15)11-7-19-24(9-11)8-10-4-3-5-12(18)6-10/h3-7,9H,8H2,1-2H3,(H,20,21)
InChIKeyHDWMDKHMNFXXDV-UHFFFAOYSA-N
MW354.35 g/mol
LogP1.01
Rot. Bonds3

About 8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione

8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 11544894) has the molecular formula C17H15FN6O2 and a molecular weight of 354.35 g/mol. Its IUPAC name is 8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID11544894
Molecular FormulaC17H15FN6O2
Molecular Weight354.35 g/mol
Exact Mass354.12
IUPAC Name8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(C)c1=O
InChIInChI=1S/C17H15FN6O2/c1-22-15-13(16(25)23(2)17(22)26)20-14(21-15)11-7-19-24(9-11)8-10-4-3-5-12(18)6-10/h3-7,9H,8H2,1-2H3,(H,20,21)
InChIKeyHDWMDKHMNFXXDV-UHFFFAOYSA-N
XLogP1.01
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione (CID 11544894) is 8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(C)c1=O.
What is the InChIKey of 8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is HDWMDKHMNFXXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6O2/c1-22-15-13(16(25)23(2)17(22)26)20-14(21-15)11-7-19-24(9-11)8-10-4-3-5-12(18)6-10/h3-7,9H,8H2,1-2H3,(H,20,21).
What are the key properties of 8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 354.35 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 11544894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).