9-butyl-8-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-7,8-dihydro-3H-purine-2,6-dione

C19H20F3N7O2 — CID 69124161

IUPAC9-butyl-8-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-7,8-dihydro-3H-purine-2,6-dione
SMILESCCCCN1c2[nH]c(=O)[nH]c(=O)c2NC1c1cnn(Cc2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C19H20F3N7O2/c1-2-3-6-29-15(25-14-16(29)26-18(31)27-17(14)30)12-8-24-28(10-12)9-11-4-5-13(23-7-11)19(20,21)22/h4-5,7-8,10,15,25H,2-3,6,9H2,1H3,(H2,26,27,30,31)
InChIKeyXFEOTUZOWIRDKU-UHFFFAOYSA-N
MW435.41 g/mol
LogP2.45
Rot. Bonds6

About 9-butyl-8-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-7,8-dihydro-3H-purine-2,6-dione

9-butyl-8-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-7,8-dihydro-3H-purine-2,6-dione (PubChem CID 69124161) has the molecular formula C19H20F3N7O2 and a molecular weight of 435.41 g/mol. Its IUPAC name is 9-butyl-8-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-7,8-dihydro-3H-purine-2,6-dione.

Molecular Properties

Compound Name9-butyl-8-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-7,8-dihydro-3H-purine-2,6-dione
PubChem CID69124161
Molecular FormulaC19H20F3N7O2
Molecular Weight435.41 g/mol
Exact Mass435.16
IUPAC Name9-butyl-8-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-7,8-dihydro-3H-purine-2,6-dione
SMILESCCCCN1c2[nH]c(=O)[nH]c(=O)c2NC1c1cnn(Cc2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C19H20F3N7O2/c1-2-3-6-29-15(25-14-16(29)26-18(31)27-17(14)30)12-8-24-28(10-12)9-11-4-5-13(23-7-11)19(20,21)22/h4-5,7-8,10,15,25H,2-3,6,9H2,1H3,(H2,26,27,30,31)
InChIKeyXFEOTUZOWIRDKU-UHFFFAOYSA-N
XLogP2.45
TPSA111.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-8-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-7,8-dihydro-3H-purine-2,6-dione?
The IUPAC name of 9-butyl-8-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-7,8-dihydro-3H-purine-2,6-dione (CID 69124161) is 9-butyl-8-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-7,8-dihydro-3H-purine-2,6-dione.
What is the SMILES notation for 9-butyl-8-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-7,8-dihydro-3H-purine-2,6-dione?
The canonical SMILES for 9-butyl-8-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-7,8-dihydro-3H-purine-2,6-dione is CCCCN1c2[nH]c(=O)[nH]c(=O)c2NC1c1cnn(Cc2ccc(C(F)(F)F)nc2)c1.
What is the InChIKey of 9-butyl-8-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-7,8-dihydro-3H-purine-2,6-dione?
The InChIKey is XFEOTUZOWIRDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7O2/c1-2-3-6-29-15(25-14-16(29)26-18(31)27-17(14)30)12-8-24-28(10-12)9-11-4-5-13(23-7-11)19(20,21)22/h4-5,7-8,10,15,25H,2-3,6,9H2,1H3,(H2,26,27,30,31).
What are the key properties of 9-butyl-8-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-7,8-dihydro-3H-purine-2,6-dione?
9-butyl-8-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-7,8-dihydro-3H-purine-2,6-dione has a molecular weight of 435.41 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-8-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-7,8-dihydro-3H-purine-2,6-dione is sourced from PubChem (CID 69124161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).