8-(1-phenylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione

C20H22N6O2 — CID 11545341

IUPAC8-(1-phenylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(-c4ccccc4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C20H22N6O2/c1-3-10-24-18-16(19(27)25(11-4-2)20(24)28)22-17(23-18)14-12-21-26(13-14)15-8-6-5-7-9-15/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,22,23)
InChIKeyXHAWSVGLZHETMF-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.56
Rot. Bonds6

About 8-(1-phenylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione

8-(1-phenylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 11545341) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 8-(1-phenylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(1-phenylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID11545341
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name8-(1-phenylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(-c4ccccc4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C20H22N6O2/c1-3-10-24-18-16(19(27)25(11-4-2)20(24)28)22-17(23-18)14-12-21-26(13-14)15-8-6-5-7-9-15/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,22,23)
InChIKeyXHAWSVGLZHETMF-UHFFFAOYSA-N
XLogP2.56
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(1-phenylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-(1-phenylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione (CID 11545341) is 8-(1-phenylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(1-phenylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(1-phenylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(-c4ccccc4)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-(1-phenylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is XHAWSVGLZHETMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-3-10-24-18-16(19(27)25(11-4-2)20(24)28)22-17(23-18)14-12-21-26(13-14)15-8-6-5-7-9-15/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,22,23).
What are the key properties of 8-(1-phenylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione?
8-(1-phenylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 378.44 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-phenylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 11545341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).