1-[3-[3-chloro-5-fluoro-4-(6-fluoro-2-hydroxy-3-methylphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one

C21H17ClF2N4O2 — CID 156514410

IUPAC1-[3-[3-chloro-5-fluoro-4-(6-fluoro-2-hydroxy-3-methylphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2c(nnc2-c2cc(F)c(-c3c(F)ccc(C)c3O)c(Cl)c2)C1
InChIInChI=1S/C21H17ClF2N4O2/c1-3-17(29)27-6-7-28-16(10-27)25-26-21(28)12-8-13(22)18(15(24)9-12)19-14(23)5-4-11(2)20(19)30/h3-5,8-9,30H,1,6-7,10H2,2H3
InChIKeyBBGVWPOCKBOBCT-UHFFFAOYSA-N
MW430.84 g/mol
LogP4.09
Rot. Bonds3

About 1-[3-[3-chloro-5-fluoro-4-(6-fluoro-2-hydroxy-3-methylphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one

1-[3-[3-chloro-5-fluoro-4-(6-fluoro-2-hydroxy-3-methylphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one (PubChem CID 156514410) has the molecular formula C21H17ClF2N4O2 and a molecular weight of 430.84 g/mol. Its IUPAC name is 1-[3-[3-chloro-5-fluoro-4-(6-fluoro-2-hydroxy-3-methylphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[3-chloro-5-fluoro-4-(6-fluoro-2-hydroxy-3-methylphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
PubChem CID156514410
Molecular FormulaC21H17ClF2N4O2
Molecular Weight430.84 g/mol
Exact Mass430.10
IUPAC Name1-[3-[3-chloro-5-fluoro-4-(6-fluoro-2-hydroxy-3-methylphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2c(nnc2-c2cc(F)c(-c3c(F)ccc(C)c3O)c(Cl)c2)C1
InChIInChI=1S/C21H17ClF2N4O2/c1-3-17(29)27-6-7-28-16(10-27)25-26-21(28)12-8-13(22)18(15(24)9-12)19-14(23)5-4-11(2)20(19)30/h3-5,8-9,30H,1,6-7,10H2,2H3
InChIKeyBBGVWPOCKBOBCT-UHFFFAOYSA-N
XLogP4.09
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-chloro-5-fluoro-4-(6-fluoro-2-hydroxy-3-methylphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[3-chloro-5-fluoro-4-(6-fluoro-2-hydroxy-3-methylphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one (CID 156514410) is 1-[3-[3-chloro-5-fluoro-4-(6-fluoro-2-hydroxy-3-methylphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[3-chloro-5-fluoro-4-(6-fluoro-2-hydroxy-3-methylphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[3-chloro-5-fluoro-4-(6-fluoro-2-hydroxy-3-methylphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one is C=CC(=O)N1CCn2c(nnc2-c2cc(F)c(-c3c(F)ccc(C)c3O)c(Cl)c2)C1.
What is the InChIKey of 1-[3-[3-chloro-5-fluoro-4-(6-fluoro-2-hydroxy-3-methylphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
The InChIKey is BBGVWPOCKBOBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O2/c1-3-17(29)27-6-7-28-16(10-27)25-26-21(28)12-8-13(22)18(15(24)9-12)19-14(23)5-4-11(2)20(19)30/h3-5,8-9,30H,1,6-7,10H2,2H3.
What are the key properties of 1-[3-[3-chloro-5-fluoro-4-(6-fluoro-2-hydroxy-3-methylphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
1-[3-[3-chloro-5-fluoro-4-(6-fluoro-2-hydroxy-3-methylphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one has a molecular weight of 430.84 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-chloro-5-fluoro-4-(6-fluoro-2-hydroxy-3-methylphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one is sourced from PubChem (CID 156514410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).