(4R)-5-(cyclobutadienyl)-4-ethyl-7-(5-phenylpyrazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine

C22H18N8 — CID 66979719

IUPAC(4R)-5-(cyclobutadienyl)-4-ethyl-7-(5-phenylpyrazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nncn2-c2cnc(-n3nccc3-c3ccccc3)nc2N1C1=CC=C1
InChIInChI=1S/C22H18N8/c1-2-17-21-27-24-14-28(21)19-13-23-22(26-20(19)29(17)16-9-6-10-16)30-18(11-12-25-30)15-7-4-3-5-8-15/h3-14,17H,2H2,1H3/t17-/m1/s1
InChIKeyUYEVJBCAWKAJAT-QGZVFWFLSA-N
MW394.44 g/mol
LogP3.63
Rot. Bonds4

About (4R)-5-(cyclobutadienyl)-4-ethyl-7-(5-phenylpyrazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine

(4R)-5-(cyclobutadienyl)-4-ethyl-7-(5-phenylpyrazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 66979719) has the molecular formula C22H18N8 and a molecular weight of 394.44 g/mol. Its IUPAC name is (4R)-5-(cyclobutadienyl)-4-ethyl-7-(5-phenylpyrazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name(4R)-5-(cyclobutadienyl)-4-ethyl-7-(5-phenylpyrazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID66979719
Molecular FormulaC22H18N8
Molecular Weight394.44 g/mol
Exact Mass394.17
IUPAC Name(4R)-5-(cyclobutadienyl)-4-ethyl-7-(5-phenylpyrazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nncn2-c2cnc(-n3nccc3-c3ccccc3)nc2N1C1=CC=C1
InChIInChI=1S/C22H18N8/c1-2-17-21-27-24-14-28(21)19-13-23-22(26-20(19)29(17)16-9-6-10-16)30-18(11-12-25-30)15-7-4-3-5-8-15/h3-14,17H,2H2,1H3/t17-/m1/s1
InChIKeyUYEVJBCAWKAJAT-QGZVFWFLSA-N
XLogP3.63
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

14-(5-phenylpyrazol-1-yl)-2,4,5,11,13,15-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,12,14-pentaene
CID 67122004
4-ethyl-7-(2-phenylimidazol-1-yl)-5-pyrrolidin-1-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979936
(4R)-4-ethyl-5-(oxolan-3-yl)-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979484
(4R)-5-cyclopentyl-4-ethyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499387
4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-5-(2-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979989
4-ethyl-7-(2-phenyl-4,5-dihydroimidazol-1-yl)-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979728
4-ethyl-5-(1-methylpyrazol-3-yl)-7-(3-phenyl-4-pyridinyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979961
(4R)-5-cyclopentyl-4-ethyl-7-(4-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979426
4-ethyl-5-phenyl-N-[(1S)-1-phenylethyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-amine
CID 66712962
7-ethyl-5-methyl-2-(5-phenylpyrazol-1-yl)-8-propan-2-yl-6,7-dihydropteridine-6-carbaldehyde
CID 174674451
(4R)-5-(cyclobutadienyl)-4-ethyl-1-methyl-7-(2-pyrimidin-5-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979816
methyl N-tert-butyl-N-[4-ethyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]carbamate
CID 123548116

Frequently Asked Questions

What is the IUPAC name of (4R)-5-(cyclobutadienyl)-4-ethyl-7-(5-phenylpyrazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of (4R)-5-(cyclobutadienyl)-4-ethyl-7-(5-phenylpyrazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 66979719) is (4R)-5-(cyclobutadienyl)-4-ethyl-7-(5-phenylpyrazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine.
What is the SMILES notation for (4R)-5-(cyclobutadienyl)-4-ethyl-7-(5-phenylpyrazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for (4R)-5-(cyclobutadienyl)-4-ethyl-7-(5-phenylpyrazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine is CC[C@@H]1c2nncn2-c2cnc(-n3nccc3-c3ccccc3)nc2N1C1=CC=C1.
What is the InChIKey of (4R)-5-(cyclobutadienyl)-4-ethyl-7-(5-phenylpyrazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is UYEVJBCAWKAJAT-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H18N8/c1-2-17-21-27-24-14-28(21)19-13-23-22(26-20(19)29(17)16-9-6-10-16)30-18(11-12-25-30)15-7-4-3-5-8-15/h3-14,17H,2H2,1H3/t17-/m1/s1.
What are the key properties of (4R)-5-(cyclobutadienyl)-4-ethyl-7-(5-phenylpyrazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
(4R)-5-(cyclobutadienyl)-4-ethyl-7-(5-phenylpyrazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 394.44 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-(cyclobutadienyl)-4-ethyl-7-(5-phenylpyrazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 66979719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).