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

C22H23F3N6O2 — CID 11547107

IUPAC1,3-dipropyl-8-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccc(C(F)(F)F)cc4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C22H23F3N6O2/c1-3-9-30-19-17(20(32)31(10-4-2)21(30)33)27-18(28-19)15-11-26-29(13-15)12-14-5-7-16(8-6-14)22(23,24)25/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,27,28)
InChIKeyHKRQXRVFKQBLQK-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.64
Rot. Bonds7

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

1,3-dipropyl-8-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione (PubChem CID 11547107) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 1,3-dipropyl-8-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dipropyl-8-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
PubChem CID11547107
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Name1,3-dipropyl-8-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccc(C(F)(F)F)cc4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C22H23F3N6O2/c1-3-9-30-19-17(20(32)31(10-4-2)21(30)33)27-18(28-19)15-11-26-29(13-15)12-14-5-7-16(8-6-14)22(23,24)25/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,27,28)
InChIKeyHKRQXRVFKQBLQK-UHFFFAOYSA-N
XLogP3.64
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dipropyl-8-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dipropyl-8-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione (CID 11547107) is 1,3-dipropyl-8-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dipropyl-8-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dipropyl-8-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccc(C(F)(F)F)cc4)c3)nc2n(CCC)c1=O.
What is the InChIKey of 1,3-dipropyl-8-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The InChIKey is HKRQXRVFKQBLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-3-9-30-19-17(20(32)31(10-4-2)21(30)33)27-18(28-19)15-11-26-29(13-15)12-14-5-7-16(8-6-14)22(23,24)25/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,27,28).
What are the key properties of 1,3-dipropyl-8-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
1,3-dipropyl-8-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione has a molecular weight of 460.46 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dipropyl-8-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione is sourced from PubChem (CID 11547107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).