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

C24H21FN4O2 — CID 69141097

IUPAC1-[1-[(3-fluorophenyl)methyl]-4-(2-phenylethyl)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)c1cc(CCc2ccccc2)cn1Cc1cccc(F)c1
InChIInChI=1S/C24H21FN4O2/c25-20-8-4-7-18(11-20)14-29-15-19(10-9-17-5-2-1-3-6-17)12-21(29)22(30)13-23(31)24-26-16-27-28-24/h1-8,11-13,15-16,31H,9-10,14H2,(H,26,27,28)
InChIKeyCMVSXTHOSZUFMH-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.36
Rot. Bonds8

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

1-[1-[(3-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69141097) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-[1-[(3-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[1-[(3-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69141097
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name1-[1-[(3-fluorophenyl)methyl]-4-(2-phenylethyl)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)c1cc(CCc2ccccc2)cn1Cc1cccc(F)c1
InChIInChI=1S/C24H21FN4O2/c25-20-8-4-7-18(11-20)14-29-15-19(10-9-17-5-2-1-3-6-17)12-21(29)22(30)13-23(31)24-26-16-27-28-24/h1-8,11-13,15-16,31H,9-10,14H2,(H,26,27,28)
InChIKeyCMVSXTHOSZUFMH-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 1-[1-[(3-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[1-[(3-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69141097) is 1-[1-[(3-fluorophenyl)methyl]-4-(2-phenylethyl)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-[(3-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[1-[(3-fluorophenyl)methyl]-4-(2-phenylethyl)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)c1cc(CCc2ccccc2)cn1Cc1cccc(F)c1.
What is the InChIKey of 1-[1-[(3-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is CMVSXTHOSZUFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c25-20-8-4-7-18(11-20)14-29-15-19(10-9-17-5-2-1-3-6-17)12-21(29)22(30)13-23(31)24-26-16-27-28-24/h1-8,11-13,15-16,31H,9-10,14H2,(H,26,27,28).
What are the key properties of 1-[1-[(3-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
1-[1-[(3-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(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 1-[1-[(3-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69141097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).