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

C22H17N5O3 — CID 69138025

IUPAC1-[4-benzoyl-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(c1ccccc1)c1cc(C(=O)C=C(O)c2ncn[nH]2)n(Cc2ccccn2)c1
InChIInChI=1S/C22H17N5O3/c28-19(11-20(29)22-24-14-25-26-22)18-10-16(21(30)15-6-2-1-3-7-15)12-27(18)13-17-8-4-5-9-23-17/h1-12,14,29H,13H2,(H,24,25,26)
InChIKeyMEADCXCKHHXOKL-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.06
Rot. Bonds7

About 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

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 (PubChem CID 69138025) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-benzoyl-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69138025
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC Name1-[4-benzoyl-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(c1ccccc1)c1cc(C(=O)C=C(O)c2ncn[nH]2)n(Cc2ccccn2)c1
InChIInChI=1S/C22H17N5O3/c28-19(11-20(29)22-24-14-25-26-22)18-10-16(21(30)15-6-2-1-3-7-15)12-27(18)13-17-8-4-5-9-23-17/h1-12,14,29H,13H2,(H,24,25,26)
InChIKeyMEADCXCKHHXOKL-UHFFFAOYSA-N
XLogP3.06
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-benzoyl-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1ccccc1)c1cc(C(=O)C=C(O)c2ncn[nH]2)n(Cc2ccccn2)c1.
What is the InChIKey of 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?
The InChIKey is MEADCXCKHHXOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3/c28-19(11-20(29)22-24-14-25-26-22)18-10-16(21(30)15-6-2-1-3-7-15)12-27(18)13-17-8-4-5-9-23-17/h1-12,14,29H,13H2,(H,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 399.41 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69138025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).