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

C21H17F3N6O3 — CID 57429620

IUPAC1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3cnn(CC#Cc4ccc(OC(F)(F)F)cc4)c3)[nH]c2c1=O
InChIInChI=1S/C21H17F3N6O3/c1-2-9-30-19(31)16-18(28-20(30)32)27-17(26-16)14-11-25-29(12-14)10-3-4-13-5-7-15(8-6-13)33-21(22,23)24/h5-8,11-12H,2,9-10H2,1H3,(H,26,27)(H,28,32)
InChIKeyMIACJJJKMWLQRA-UHFFFAOYSA-N
MW458.40 g/mol
LogP2.64
Rot. Bonds5

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

1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione (PubChem CID 57429620) has the molecular formula C21H17F3N6O3 and a molecular weight of 458.40 g/mol. Its IUPAC name is 1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione
PubChem CID57429620
Molecular FormulaC21H17F3N6O3
Molecular Weight458.40 g/mol
Exact Mass458.13
IUPAC Name1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3cnn(CC#Cc4ccc(OC(F)(F)F)cc4)c3)[nH]c2c1=O
InChIInChI=1S/C21H17F3N6O3/c1-2-9-30-19(31)16-18(28-20(30)32)27-17(26-16)14-11-25-29(12-14)10-3-4-13-5-7-15(8-6-13)33-21(22,23)24/h5-8,11-12H,2,9-10H2,1H3,(H,26,27)(H,28,32)
InChIKeyMIACJJJKMWLQRA-UHFFFAOYSA-N
XLogP2.64
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione?
The IUPAC name of 1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione (CID 57429620) is 1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione is CCCn1c(=O)[nH]c2nc(-c3cnn(CC#Cc4ccc(OC(F)(F)F)cc4)c3)[nH]c2c1=O.
What is the InChIKey of 1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione?
The InChIKey is MIACJJJKMWLQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O3/c1-2-9-30-19(31)16-18(28-20(30)32)27-17(26-16)14-11-25-29(12-14)10-3-4-13-5-7-15(8-6-13)33-21(22,23)24/h5-8,11-12H,2,9-10H2,1H3,(H,26,27)(H,28,32).
What are the key properties of 1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione?
1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione has a molecular weight of 458.40 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-8-[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 57429620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).