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

C18H17FN4O2 — CID 69138557

IUPAC1-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCCc1cc(C(=O)C=C(O)c2ncn[nH]2)n(Cc2cccc(F)c2)c1
InChIInChI=1S/C18H17FN4O2/c1-2-12-7-15(16(24)8-17(25)18-20-11-21-22-18)23(9-12)10-13-4-3-5-14(19)6-13/h3-9,11,25H,2,10H2,1H3,(H,20,21,22)
InChIKeyBDCWVSPGEORHFC-UHFFFAOYSA-N
MW340.36 g/mol
LogP3.14
Rot. Bonds6

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

1-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69138557) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is 1-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69138557
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name1-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCCc1cc(C(=O)C=C(O)c2ncn[nH]2)n(Cc2cccc(F)c2)c1
InChIInChI=1S/C18H17FN4O2/c1-2-12-7-15(16(24)8-17(25)18-20-11-21-22-18)23(9-12)10-13-4-3-5-14(19)6-13/h3-9,11,25H,2,10H2,1H3,(H,20,21,22)
InChIKeyBDCWVSPGEORHFC-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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Related Compounds

(Z)-1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 87712403
1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1H-tetrazol-5-yl)propane-1,3-dione
CID 492687
3-[5-(4-Fluorophenyl)-4H-1,2,4-triazol-3-YL]-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine
CID 53192233
1-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
CID 91365365
1H-Pyrrole-2-carboxylic acid, 4-(3-hydroxy-1-oxo-3-(1H-1,2,4-triazol-3-yl)-2-propenyl)-1-(phenylmethyl)-
CID 5482419
1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1H-1,2,4-triazol-3-yl)propane-1,3-dione
CID 16073037
5-[2-(tert-butylamino)-2-oxo-acetyl]-N-[4-fluoro-3-(1H-1,2,4-triazol-3-yl)phenyl]-1,2,4-trimethyl-pyrrole-3-carboxamide
CID 156474581
1-(1-Methyl-1H-pyrrole-2-carbonyl)-3-(5-phenyl-4H-1,2,4-triazol-3-YL)piperidine
CID 53192168
(1-methylpyrrol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 87052043
2-{3-[(5-Phenyl-4H-1,2,4-triazol-3-YL)methyl]pyrrolidine-1-carbonyl}pyridine
CID 124041203
1-[(2-Fluorophenyl)methyl]-6-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolo[2,3-c]pyridin-7-one
CID 75441033
[(2S)-4-(1-methylpyrrole-2-carbonyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-1-yl]-phenylmethanone
CID 164634137

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69138557) is 1-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is CCc1cc(C(=O)C=C(O)c2ncn[nH]2)n(Cc2cccc(F)c2)c1.
What is the InChIKey of 1-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is BDCWVSPGEORHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-2-12-7-15(16(24)8-17(25)18-20-11-21-22-18)23(9-12)10-13-4-3-5-14(19)6-13/h3-9,11,25H,2,10H2,1H3,(H,20,21,22).
What are the key properties of 1-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
1-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(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 1-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).