3-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

C18H17FN4O2 — CID 69138630

IUPAC3-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCCc1cn(Cc2cccc(F)c2)cc1C(O)=CC(=O)c1ncn[nH]1
InChIInChI=1S/C18H17FN4O2/c1-2-13-9-23(8-12-4-3-5-14(19)6-12)10-15(13)16(24)7-17(25)18-20-11-21-22-18/h3-7,9-11,24H,2,8H2,1H3,(H,20,21,22)
InChIKeyYKTVWSJKRNWTGC-UHFFFAOYSA-N
MW340.36 g/mol
LogP3.14
Rot. Bonds6

About 3-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

3-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69138630) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is 3-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69138630
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name3-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCCc1cn(Cc2cccc(F)c2)cc1C(O)=CC(=O)c1ncn[nH]1
InChIInChI=1S/C18H17FN4O2/c1-2-13-9-23(8-12-4-3-5-14(19)6-12)10-15(13)16(24)7-17(25)18-20-11-21-22-18/h3-7,9-11,24H,2,8H2,1H3,(H,20,21,22)
InChIKeyYKTVWSJKRNWTGC-UHFFFAOYSA-N
XLogP3.14
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69138630) is 3-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is CCc1cn(Cc2cccc(F)c2)cc1C(O)=CC(=O)c1ncn[nH]1.
What is the InChIKey of 3-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is YKTVWSJKRNWTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-2-13-9-23(8-12-4-3-5-14(19)6-12)10-15(13)16(24)7-17(25)18-20-11-21-22-18/h3-7,9-11,24H,2,8H2,1H3,(H,20,21,22).
What are the key properties of 3-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
3-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 340.36 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).