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

C18H16N4O3 — CID 69139685

IUPAC1-[1-[(4-acetylphenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCC(=O)c1ccc(Cn2cccc2C(=O)C=C(O)c2ncn[nH]2)cc1
InChIInChI=1S/C18H16N4O3/c1-12(23)14-6-4-13(5-7-14)10-22-8-2-3-15(22)16(24)9-17(25)18-19-11-20-21-18/h2-9,11,25H,10H2,1H3,(H,19,20,21)
InChIKeyXZDZOZHSHACICN-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.64
Rot. Bonds6

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

1-[1-[(4-acetylphenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69139685) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 1-[1-[(4-acetylphenyl)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-acetylphenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69139685
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name1-[1-[(4-acetylphenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCC(=O)c1ccc(Cn2cccc2C(=O)C=C(O)c2ncn[nH]2)cc1
InChIInChI=1S/C18H16N4O3/c1-12(23)14-6-4-13(5-7-14)10-22-8-2-3-15(22)16(24)9-17(25)18-19-11-20-21-18/h2-9,11,25H,10H2,1H3,(H,19,20,21)
InChIKeyXZDZOZHSHACICN-UHFFFAOYSA-N
XLogP2.64
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69141229
3-hydroxy-1-[4-(methoxymethyl)-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138713
3-[2-[(4-acetylphenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139083
1-[4-benzoyl-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138025
1-benzyl-N-(1H-1,2,4-triazol-5-yl)pyrrole-2-carboxamide
CID 52575128
methyl (E)-3-[1-benzyl-4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrol-2-yl]prop-2-enoate
CID 21043630
1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone
CID 79106384
3-hydroxy-1-[5-[(4-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139946
3-hydroxy-1-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138001
1-[4-[(2-chlorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69140577
N-(4-acetylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 743922
4-hydroxy-2-oxo-4-[1-[(4-phenylphenyl)methyl]pyrrol-2-yl]but-3-enoic acid
CID 75115104

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-acetylphenyl)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-acetylphenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69139685) is 1-[1-[(4-acetylphenyl)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-acetylphenyl)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-acetylphenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is CC(=O)c1ccc(Cn2cccc2C(=O)C=C(O)c2ncn[nH]2)cc1.
What is the InChIKey of 1-[1-[(4-acetylphenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is XZDZOZHSHACICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-12(23)14-6-4-13(5-7-14)10-22-8-2-3-15(22)16(24)9-17(25)18-19-11-20-21-18/h2-9,11,25H,10H2,1H3,(H,19,20,21).
What are the key properties of 1-[1-[(4-acetylphenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
1-[1-[(4-acetylphenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 336.35 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-acetylphenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69139685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).