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

C24H22N4O2 — CID 69137889

IUPAC1-[1-benzyl-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)cn1Cc1ccccc1
InChIInChI=1S/C24H22N4O2/c29-22(14-23(30)24-25-17-26-27-24)21-13-20(12-11-18-7-3-1-4-8-18)16-28(21)15-19-9-5-2-6-10-19/h1-10,13-14,16-17,30H,11-12,15H2,(H,25,26,27)
InChIKeySSQSQLKCQXLZRK-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.22
Rot. Bonds8

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

1-[1-benzyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69137889) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-[1-benzyl-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-benzyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69137889
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name1-[1-benzyl-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)cn1Cc1ccccc1
InChIInChI=1S/C24H22N4O2/c29-22(14-23(30)24-25-17-26-27-24)21-13-20(12-11-18-7-3-1-4-8-18)16-28(21)15-19-9-5-2-6-10-19/h1-10,13-14,16-17,30H,11-12,15H2,(H,25,26,27)
InChIKeySSQSQLKCQXLZRK-UHFFFAOYSA-N
XLogP4.22
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.22
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-benzyl-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-benzyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69137889) is 1-[1-benzyl-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-benzyl-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-benzyl-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)cn1Cc1ccccc1.
What is the InChIKey of 1-[1-benzyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is SSQSQLKCQXLZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c29-22(14-23(30)24-25-17-26-27-24)21-13-20(12-11-18-7-3-1-4-8-18)16-28(21)15-19-9-5-2-6-10-19/h1-10,13-14,16-17,30H,11-12,15H2,(H,25,26,27).
What are the key properties of 1-[1-benzyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
1-[1-benzyl-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 398.47 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-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 69137889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).