(2,5-dihydroxypyrrol-1-yl) 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate

C14H10F3N3O4 — CID 123921735

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate
SMILESO=C(Cc1ccc(C2(C(F)(F)F)N=N2)cc1)On1c(O)ccc1O
InChIInChI=1S/C14H10F3N3O4/c15-14(16,17)13(18-19-13)9-3-1-8(2-4-9)7-12(23)24-20-10(21)5-6-11(20)22/h1-6,21-22H,7H2
InChIKeyZMYNAEDHJQHCJP-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.28
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate

(2,5-dihydroxypyrrol-1-yl) 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate (PubChem CID 123921735) has the molecular formula C14H10F3N3O4 and a molecular weight of 341.25 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate
PubChem CID123921735
Molecular FormulaC14H10F3N3O4
Molecular Weight341.25 g/mol
Exact Mass341.06
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate
SMILESO=C(Cc1ccc(C2(C(F)(F)F)N=N2)cc1)On1c(O)ccc1O
InChIInChI=1S/C14H10F3N3O4/c15-14(16,17)13(18-19-13)9-3-1-8(2-4-9)7-12(23)24-20-10(21)5-6-11(20)22/h1-6,21-22H,7H2
InChIKeyZMYNAEDHJQHCJP-UHFFFAOYSA-N
XLogP2.28
TPSA96.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-fluorobenzoate
CID 53806470
(2,5-Dihydroxypyrrol-1-yl) benzoate
CID 53641498
(2,5-Dihydroxypyrrol-1-yl) 4-formylbenzoate
CID 54022956
Bis(2,5-dihydroxypyrrol-1-yl) benzene-1,4-dicarboxylate
CID 54481700
(2,5-Dihydroxypyrrol-1-yl) 4-ethenylbenzoate
CID 90879181
(2,5-Dihydroxypyrrol-1-yl) 4-azidobenzoate
CID 136133759
(2,5-Dihydroxypyrrol-1-yl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 53649120
(2,5-Dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate
CID 54159161
(2,5-Dihydroxypyrrol-1-yl) 4-(4-fluorophenyl)-4-oxobutanoate
CID 54276619
(2,5-Dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate
CID 57018411
(2,5-Dihydroxypyrrol-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate
CID 90684676
(2,5-Dihydroxypyrrol-1-yl) 3-fluorobenzoate
CID 91017175

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate (CID 123921735) is (2,5-dihydroxypyrrol-1-yl) 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate is O=C(Cc1ccc(C2(C(F)(F)F)N=N2)cc1)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate?
The InChIKey is ZMYNAEDHJQHCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O4/c15-14(16,17)13(18-19-13)9-3-1-8(2-4-9)7-12(23)24-20-10(21)5-6-11(20)22/h1-6,21-22H,7H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate has a molecular weight of 341.25 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate is sourced from PubChem (CID 123921735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).