N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide

C21H21N7O2 — CID 90192090

IUPACN-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESO=C(NC1(CO)CCN(c2nccn3cccc23)C1)c1ncn(-c2ccccc2)n1
InChIInChI=1S/C21H21N7O2/c29-14-21(8-11-27(13-21)19-17-7-4-10-26(17)12-9-22-19)24-20(30)18-23-15-28(25-18)16-5-2-1-3-6-16/h1-7,9-10,12,15,29H,8,11,13-14H2,(H,24,30)
InChIKeyJGKKEMLJVAPLEM-UHFFFAOYSA-N
MW403.45 g/mol
LogP1.29
Rot. Bonds5

About N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide

N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 90192090) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide
PubChem CID90192090
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC NameN-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESO=C(NC1(CO)CCN(c2nccn3cccc23)C1)c1ncn(-c2ccccc2)n1
InChIInChI=1S/C21H21N7O2/c29-14-21(8-11-27(13-21)19-17-7-4-10-26(17)12-9-22-19)24-20(30)18-23-15-28(25-18)16-5-2-1-3-6-16/h1-7,9-10,12,15,29H,8,11,13-14H2,(H,24,30)
InChIKeyJGKKEMLJVAPLEM-UHFFFAOYSA-N
XLogP1.29
TPSA100.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide (CID 90192090) is N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide is O=C(NC1(CO)CCN(c2nccn3cccc23)C1)c1ncn(-c2ccccc2)n1.
What is the InChIKey of N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is JGKKEMLJVAPLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c29-14-21(8-11-27(13-21)19-17-7-4-10-26(17)12-9-22-19)24-20(30)18-23-15-28(25-18)16-5-2-1-3-6-16/h1-7,9-10,12,15,29H,8,11,13-14H2,(H,24,30).
What are the key properties of N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide?
N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 403.45 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 90192090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).