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

C19H19FN6O2 — CID 10150517

IUPAC1-butyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(F)c4)c3)[nH]c2c1=O
InChIInChI=1S/C19H19FN6O2/c1-2-3-7-26-18(27)15-17(24-19(26)28)23-16(22-15)13-9-21-25(11-13)10-12-5-4-6-14(20)8-12/h4-6,8-9,11H,2-3,7,10H2,1H3,(H,22,23)(H,24,28)
InChIKeyJBGRNTKBOQPADE-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.26
Rot. Bonds6

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

1-butyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione (PubChem CID 10150517) has the molecular formula C19H19FN6O2 and a molecular weight of 382.40 g/mol. Its IUPAC name is 1-butyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-butyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione
PubChem CID10150517
Molecular FormulaC19H19FN6O2
Molecular Weight382.40 g/mol
Exact Mass382.16
IUPAC Name1-butyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(F)c4)c3)[nH]c2c1=O
InChIInChI=1S/C19H19FN6O2/c1-2-3-7-26-18(27)15-17(24-19(26)28)23-16(22-15)13-9-21-25(11-13)10-12-5-4-6-14(20)8-12/h4-6,8-9,11H,2-3,7,10H2,1H3,(H,22,23)(H,24,28)
InChIKeyJBGRNTKBOQPADE-UHFFFAOYSA-N
XLogP2.26
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione?
The IUPAC name of 1-butyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione (CID 10150517) is 1-butyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 1-butyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 1-butyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione is CCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(F)c4)c3)[nH]c2c1=O.
What is the InChIKey of 1-butyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione?
The InChIKey is JBGRNTKBOQPADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O2/c1-2-3-7-26-18(27)15-17(24-19(26)28)23-16(22-15)13-9-21-25(11-13)10-12-5-4-6-14(20)8-12/h4-6,8-9,11H,2-3,7,10H2,1H3,(H,22,23)(H,24,28).
What are the key properties of 1-butyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione?
1-butyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione has a molecular weight of 382.40 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 10150517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).