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

C16H13FN4O2 — CID 5480439

IUPAC(Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(/C=C(\O)c1c[nH]cc1Cc1ccc(F)cc1)c1ncn[nH]1
InChIInChI=1S/C16H13FN4O2/c17-12-3-1-10(2-4-12)5-11-7-18-8-13(11)14(22)6-15(23)16-19-9-20-21-16/h1-4,6-9,18,22H,5H2,(H,19,20,21)/b14-6-
InChIKeyUDQIZHFJZBPOFU-NSIKDUERSA-N
MW312.30 g/mol
LogP2.64
Rot. Bonds5

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

(Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 5480439) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is (Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID5480439
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC Name(Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(/C=C(\O)c1c[nH]cc1Cc1ccc(F)cc1)c1ncn[nH]1
InChIInChI=1S/C16H13FN4O2/c17-12-3-1-10(2-4-12)5-11-7-18-8-13(11)14(22)6-15(23)16-19-9-20-21-16/h1-4,6-9,18,22H,5H2,(H,19,20,21)/b14-6-
InChIKeyUDQIZHFJZBPOFU-NSIKDUERSA-N
XLogP2.64
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 5480439) is (Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(/C=C(\O)c1c[nH]cc1Cc1ccc(F)cc1)c1ncn[nH]1.
What is the InChIKey of (Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is UDQIZHFJZBPOFU-NSIKDUERSA-N. The full InChI is InChI=1S/C16H13FN4O2/c17-12-3-1-10(2-4-12)5-11-7-18-8-13(11)14(22)6-15(23)16-19-9-20-21-16/h1-4,6-9,18,22H,5H2,(H,19,20,21)/b14-6-.
What are the key properties of (Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
(Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 312.30 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 5480439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).