8-(1-phenyl-5-propylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione

C23H28N6O2 — CID 11495464

IUPAC8-(1-phenyl-5-propylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCc1c(-c2nc3c([nH]2)c(=O)n(CCC)c(=O)n3CCC)cnn1-c1ccccc1
InChIInChI=1S/C23H28N6O2/c1-4-10-18-17(15-24-29(18)16-11-8-7-9-12-16)20-25-19-21(26-20)27(13-5-2)23(31)28(14-6-3)22(19)30/h7-9,11-12,15H,4-6,10,13-14H2,1-3H3,(H,25,26)
InChIKeyOIFQJLUNVXZJQR-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.51
Rot. Bonds8

About 8-(1-phenyl-5-propylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione

8-(1-phenyl-5-propylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 11495464) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 8-(1-phenyl-5-propylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(1-phenyl-5-propylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID11495464
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name8-(1-phenyl-5-propylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCc1c(-c2nc3c([nH]2)c(=O)n(CCC)c(=O)n3CCC)cnn1-c1ccccc1
InChIInChI=1S/C23H28N6O2/c1-4-10-18-17(15-24-29(18)16-11-8-7-9-12-16)20-25-19-21(26-20)27(13-5-2)23(31)28(14-6-3)22(19)30/h7-9,11-12,15H,4-6,10,13-14H2,1-3H3,(H,25,26)
InChIKeyOIFQJLUNVXZJQR-UHFFFAOYSA-N
XLogP3.51
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(1-phenyl-5-propylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-(1-phenyl-5-propylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione (CID 11495464) is 8-(1-phenyl-5-propylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(1-phenyl-5-propylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(1-phenyl-5-propylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione is CCCc1c(-c2nc3c([nH]2)c(=O)n(CCC)c(=O)n3CCC)cnn1-c1ccccc1.
What is the InChIKey of 8-(1-phenyl-5-propylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is OIFQJLUNVXZJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-4-10-18-17(15-24-29(18)16-11-8-7-9-12-16)20-25-19-21(26-20)27(13-5-2)23(31)28(14-6-3)22(19)30/h7-9,11-12,15H,4-6,10,13-14H2,1-3H3,(H,25,26).
What are the key properties of 8-(1-phenyl-5-propylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione?
8-(1-phenyl-5-propylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 420.52 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-phenyl-5-propylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 11495464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).