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

C24H21FN4O2 — CID 69137846

IUPAC3-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cn(Cc2ccccc2F)cc1CCc1ccccc1)c1ncn[nH]1
InChIInChI=1S/C24H21FN4O2/c25-21-9-5-4-8-19(21)14-29-13-18(11-10-17-6-2-1-3-7-17)20(15-29)22(30)12-23(31)24-26-16-27-28-24/h1-9,12-13,15-16,30H,10-11,14H2,(H,26,27,28)
InChIKeyDJUSERVCWSYDFP-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.36
Rot. Bonds8

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

3-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69137846) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69137846
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name3-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cn(Cc2ccccc2F)cc1CCc1ccccc1)c1ncn[nH]1
InChIInChI=1S/C24H21FN4O2/c25-21-9-5-4-8-19(21)14-29-13-18(11-10-17-6-2-1-3-7-17)20(15-29)22(30)12-23(31)24-26-16-27-28-24/h1-9,12-13,15-16,30H,10-11,14H2,(H,26,27,28)
InChIKeyDJUSERVCWSYDFP-UHFFFAOYSA-N
XLogP4.36
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.36
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-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69137846) is 3-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)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-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1cn(Cc2ccccc2F)cc1CCc1ccccc1)c1ncn[nH]1.
What is the InChIKey of 3-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is DJUSERVCWSYDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c25-21-9-5-4-8-19(21)14-29-13-18(11-10-17-6-2-1-3-7-17)20(15-29)22(30)12-23(31)24-26-16-27-28-24/h1-9,12-13,15-16,30H,10-11,14H2,(H,26,27,28).
What are the key properties of 3-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
3-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 416.46 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69137846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).