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

C22H26N6O2 — CID 11560510

IUPAC8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C)c4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C22H26N6O2/c1-4-9-27-20-18(21(29)28(10-5-2)22(27)30)24-19(25-20)17-12-23-26(14-17)13-16-8-6-7-15(3)11-16/h6-8,11-12,14H,4-5,9-10,13H2,1-3H3,(H,24,25)
InChIKeyZGEGHWWAMJAODB-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.93
Rot. Bonds7

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

8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 11560510) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID11560510
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C)c4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C22H26N6O2/c1-4-9-27-20-18(21(29)28(10-5-2)22(27)30)24-19(25-20)17-12-23-26(14-17)13-16-8-6-7-15(3)11-16/h6-8,11-12,14H,4-5,9-10,13H2,1-3H3,(H,24,25)
InChIKeyZGEGHWWAMJAODB-UHFFFAOYSA-N
XLogP2.93
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 11560510) is 8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C)c4)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is ZGEGHWWAMJAODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-4-9-27-20-18(21(29)28(10-5-2)22(27)30)24-19(25-20)17-12-23-26(14-17)13-16-8-6-7-15(3)11-16/h6-8,11-12,14H,4-5,9-10,13H2,1-3H3,(H,24,25).
What are the key properties of 8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 406.49 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 11560510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).