8-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione

C18H16F2N6O2 — CID 22266779

IUPAC8-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4ccc(F)c(F)c4)c3)[nH]c2c1=O
InChIInChI=1S/C18H16F2N6O2/c1-2-5-26-17(27)14-16(24-18(26)28)23-15(22-14)11-7-21-25(9-11)8-10-3-4-12(19)13(20)6-10/h3-4,6-7,9H,2,5,8H2,1H3,(H,22,23)(H,24,28)
InChIKeyGQDLBJCXMVKVJX-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.01
Rot. Bonds5

About 8-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione

8-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione (PubChem CID 22266779) has the molecular formula C18H16F2N6O2 and a molecular weight of 386.36 g/mol. Its IUPAC name is 8-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione
PubChem CID22266779
Molecular FormulaC18H16F2N6O2
Molecular Weight386.36 g/mol
Exact Mass386.13
IUPAC Name8-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4ccc(F)c(F)c4)c3)[nH]c2c1=O
InChIInChI=1S/C18H16F2N6O2/c1-2-5-26-17(27)14-16(24-18(26)28)23-15(22-14)11-7-21-25(9-11)8-10-3-4-12(19)13(20)6-10/h3-4,6-7,9H,2,5,8H2,1H3,(H,22,23)(H,24,28)
InChIKeyGQDLBJCXMVKVJX-UHFFFAOYSA-N
XLogP2.01
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione (CID 22266779) is 8-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione is CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4ccc(F)c(F)c4)c3)[nH]c2c1=O.
What is the InChIKey of 8-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione?
The InChIKey is GQDLBJCXMVKVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N6O2/c1-2-5-26-17(27)14-16(24-18(26)28)23-15(22-14)11-7-21-25(9-11)8-10-3-4-12(19)13(20)6-10/h3-4,6-7,9H,2,5,8H2,1H3,(H,22,23)(H,24,28).
What are the key properties of 8-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione?
8-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione has a molecular weight of 386.36 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 22266779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).