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

C23H21F3N6O3 — CID 57429610

IUPAC3-ethyl-1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(OC(F)(F)F)cc4)c3)nc2n(CC)c1=O
InChIInChI=1S/C23H21F3N6O3/c1-3-11-32-21(33)18-20(31(4-2)22(32)34)29-19(28-18)16-13-27-30(14-16)12-5-6-15-7-9-17(10-8-15)35-23(24,25)26/h7-10,13-14H,3-4,11-12H2,1-2H3,(H,28,29)
InChIKeyJCXQLVRUQRPYFN-UHFFFAOYSA-N
MW486.45 g/mol
LogP3.13
Rot. Bonds6

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

3-ethyl-1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione (PubChem CID 57429610) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is 3-ethyl-1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione
PubChem CID57429610
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name3-ethyl-1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(OC(F)(F)F)cc4)c3)nc2n(CC)c1=O
InChIInChI=1S/C23H21F3N6O3/c1-3-11-32-21(33)18-20(31(4-2)22(32)34)29-19(28-18)16-13-27-30(14-16)12-5-6-15-7-9-17(10-8-15)35-23(24,25)26/h7-10,13-14H,3-4,11-12H2,1-2H3,(H,28,29)
InChIKeyJCXQLVRUQRPYFN-UHFFFAOYSA-N
XLogP3.13
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.13
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 3-ethyl-1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The IUPAC name of 3-ethyl-1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione (CID 57429610) is 3-ethyl-1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-ethyl-1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The canonical SMILES for 3-ethyl-1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(OC(F)(F)F)cc4)c3)nc2n(CC)c1=O.
What is the InChIKey of 3-ethyl-1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The InChIKey is JCXQLVRUQRPYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-3-11-32-21(33)18-20(31(4-2)22(32)34)29-19(28-18)16-13-27-30(14-16)12-5-6-15-7-9-17(10-8-15)35-23(24,25)26/h7-10,13-14H,3-4,11-12H2,1-2H3,(H,28,29).
What are the key properties of 3-ethyl-1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione?
3-ethyl-1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione has a molecular weight of 486.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione is sourced from PubChem (CID 57429610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).