3-ethyl-1-propyl-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione

C19H18F3N7O2 — CID 24827553

IUPAC3-ethyl-1-propyl-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(-c4ccc(C(F)(F)F)nc4)c3)nc2n(CC)c1=O
InChIInChI=1S/C19H18F3N7O2/c1-3-7-28-17(30)14-16(27(4-2)18(28)31)26-15(25-14)11-8-24-29(10-11)12-5-6-13(23-9-12)19(20,21)22/h5-6,8-10H,3-4,7H2,1-2H3,(H,25,26)
InChIKeyNEWRGCNLXGPNIV-UHFFFAOYSA-N
MW433.39 g/mol
LogP2.58
Rot. Bonds5

About 3-ethyl-1-propyl-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione

3-ethyl-1-propyl-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione (PubChem CID 24827553) has the molecular formula C19H18F3N7O2 and a molecular weight of 433.39 g/mol. Its IUPAC name is 3-ethyl-1-propyl-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-1-propyl-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione
PubChem CID24827553
Molecular FormulaC19H18F3N7O2
Molecular Weight433.39 g/mol
Exact Mass433.15
IUPAC Name3-ethyl-1-propyl-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(-c4ccc(C(F)(F)F)nc4)c3)nc2n(CC)c1=O
InChIInChI=1S/C19H18F3N7O2/c1-3-7-28-17(30)14-16(27(4-2)18(28)31)26-15(25-14)11-8-24-29(10-11)12-5-6-13(23-9-12)19(20,21)22/h5-6,8-10H,3-4,7H2,1-2H3,(H,25,26)
InChIKeyNEWRGCNLXGPNIV-UHFFFAOYSA-N
XLogP2.58
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-propyl-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The IUPAC name of 3-ethyl-1-propyl-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione (CID 24827553) is 3-ethyl-1-propyl-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-ethyl-1-propyl-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The canonical SMILES for 3-ethyl-1-propyl-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(-c4ccc(C(F)(F)F)nc4)c3)nc2n(CC)c1=O.
What is the InChIKey of 3-ethyl-1-propyl-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The InChIKey is NEWRGCNLXGPNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N7O2/c1-3-7-28-17(30)14-16(27(4-2)18(28)31)26-15(25-14)11-8-24-29(10-11)12-5-6-13(23-9-12)19(20,21)22/h5-6,8-10H,3-4,7H2,1-2H3,(H,25,26).
What are the key properties of 3-ethyl-1-propyl-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione?
3-ethyl-1-propyl-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione has a molecular weight of 433.39 g/mol, XLogP of 2.58, 5 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-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione is sourced from PubChem (CID 24827553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).