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

C22H26N6O3 — CID 11633189

IUPAC8-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccc(OC)cc4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C22H26N6O3/c1-4-10-27-20-18(21(29)28(11-5-2)22(27)30)24-19(25-20)16-12-23-26(14-16)13-15-6-8-17(31-3)9-7-15/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,24,25)
InChIKeyNKPLNJOYETWKDI-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.63
Rot. Bonds8

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

8-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 11633189) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 8-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID11633189
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name8-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccc(OC)cc4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C22H26N6O3/c1-4-10-27-20-18(21(29)28(11-5-2)22(27)30)24-19(25-20)16-12-23-26(14-16)13-15-6-8-17(31-3)9-7-15/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,24,25)
InChIKeyNKPLNJOYETWKDI-UHFFFAOYSA-N
XLogP2.63
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 11633189) is 8-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccc(OC)cc4)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is NKPLNJOYETWKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-4-10-27-20-18(21(29)28(11-5-2)22(27)30)24-19(25-20)16-12-23-26(14-16)13-15-6-8-17(31-3)9-7-15/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,24,25).
What are the key properties of 8-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 422.49 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 11633189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).