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

C24H23F3N6O3 — CID 57429602

IUPAC1,3-dipropyl-8-[1-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(OC(F)(F)F)c4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C24H23F3N6O3/c1-3-10-32-21-19(22(34)33(11-4-2)23(32)35)29-20(30-21)17-14-28-31(15-17)12-6-8-16-7-5-9-18(13-16)36-24(25,26)27/h5,7,9,13-15H,3-4,10-12H2,1-2H3,(H,29,30)
InChIKeyGGTHYPITPRRLLH-UHFFFAOYSA-N
MW500.48 g/mol
LogP3.52
Rot. Bonds7

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

1,3-dipropyl-8-[1-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione (PubChem CID 57429602) has the molecular formula C24H23F3N6O3 and a molecular weight of 500.48 g/mol. Its IUPAC name is 1,3-dipropyl-8-[1-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dipropyl-8-[1-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione
PubChem CID57429602
Molecular FormulaC24H23F3N6O3
Molecular Weight500.48 g/mol
Exact Mass500.18
IUPAC Name1,3-dipropyl-8-[1-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(OC(F)(F)F)c4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C24H23F3N6O3/c1-3-10-32-21-19(22(34)33(11-4-2)23(32)35)29-20(30-21)17-14-28-31(15-17)12-6-8-16-7-5-9-18(13-16)36-24(25,26)27/h5,7,9,13-15H,3-4,10-12H2,1-2H3,(H,29,30)
InChIKeyGGTHYPITPRRLLH-UHFFFAOYSA-N
XLogP3.52
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dipropyl-8-[1-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dipropyl-8-[1-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione (CID 57429602) is 1,3-dipropyl-8-[1-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dipropyl-8-[1-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dipropyl-8-[1-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(OC(F)(F)F)c4)c3)nc2n(CCC)c1=O.
What is the InChIKey of 1,3-dipropyl-8-[1-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The InChIKey is GGTHYPITPRRLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3/c1-3-10-32-21-19(22(34)33(11-4-2)23(32)35)29-20(30-21)17-14-28-31(15-17)12-6-8-16-7-5-9-18(13-16)36-24(25,26)27/h5,7,9,13-15H,3-4,10-12H2,1-2H3,(H,29,30).
What are the key properties of 1,3-dipropyl-8-[1-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione?
1,3-dipropyl-8-[1-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione has a molecular weight of 500.48 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dipropyl-8-[1-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione is sourced from PubChem (CID 57429602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).