4-acetyl-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1H-pyrrole-2-carboxamide

C18H21N5O3 — CID 55865695

IUPAC4-acetyl-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NCCCn2nc3ccccn3c2=O)c1C
InChIInChI=1S/C18H21N5O3/c1-11-15(13(3)24)12(2)20-16(11)17(25)19-8-6-10-23-18(26)22-9-5-4-7-14(22)21-23/h4-5,7,9,20H,6,8,10H2,1-3H3,(H,19,25)
InChIKeyXSYODPQKRHXHEL-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.46
Rot. Bonds6

About 4-acetyl-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1H-pyrrole-2-carboxamide

4-acetyl-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1H-pyrrole-2-carboxamide (PubChem CID 55865695) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 4-acetyl-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1H-pyrrole-2-carboxamide
PubChem CID55865695
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name4-acetyl-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NCCCn2nc3ccccn3c2=O)c1C
InChIInChI=1S/C18H21N5O3/c1-11-15(13(3)24)12(2)20-16(11)17(25)19-8-6-10-23-18(26)22-9-5-4-7-14(22)21-23/h4-5,7,9,20H,6,8,10H2,1-3H3,(H,19,25)
InChIKeyXSYODPQKRHXHEL-UHFFFAOYSA-N
XLogP1.46
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1H-pyrrole-2-carboxamide (CID 55865695) is 4-acetyl-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)NCCCn2nc3ccccn3c2=O)c1C.
What is the InChIKey of 4-acetyl-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1H-pyrrole-2-carboxamide?
The InChIKey is XSYODPQKRHXHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-11-15(13(3)24)12(2)20-16(11)17(25)19-8-6-10-23-18(26)22-9-5-4-7-14(22)21-23/h4-5,7,9,20H,6,8,10H2,1-3H3,(H,19,25).
What are the key properties of 4-acetyl-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1H-pyrrole-2-carboxamide?
4-acetyl-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1H-pyrrole-2-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55865695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).