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

C16H13FN4O2 — CID 69139483

IUPAC1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ncn[nH]1)c1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C16H13FN4O2/c17-12-5-3-11(4-6-12)9-21-7-1-2-13(21)14(22)8-15(23)16-18-10-19-20-16/h1-8,10,23H,9H2,(H,18,19,20)
InChIKeyYWZSBKOZYMDNCK-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.58
Rot. Bonds5

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

1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69139483) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69139483
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC Name1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ncn[nH]1)c1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C16H13FN4O2/c17-12-5-3-11(4-6-12)9-21-7-1-2-13(21)14(22)8-15(23)16-18-10-19-20-16/h1-8,10,23H,9H2,(H,18,19,20)
InChIKeyYWZSBKOZYMDNCK-UHFFFAOYSA-N
XLogP2.58
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.58
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 1-[1-[(4-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-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69139483) is 1-[1-[(4-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-[1-[(4-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-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1ncn[nH]1)c1cccn1Cc1ccc(F)cc1.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is YWZSBKOZYMDNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2/c17-12-5-3-11(4-6-12)9-21-7-1-2-13(21)14(22)8-15(23)16-18-10-19-20-16/h1-8,10,23H,9H2,(H,18,19,20).
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
1-[1-[(4-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 312.30 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-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 69139483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).