2-[1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone

C20H26N6O3 — CID 55861475

IUPAC2-[1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CC1CCN(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)CC1)N1CCCC1
InChIInChI=1S/C20H26N6O3/c27-19(24-9-1-2-10-24)13-16-7-11-23(12-8-16)15-25-14-21-20(22-25)17-3-5-18(6-4-17)26(28)29/h3-6,14,16H,1-2,7-13,15H2
InChIKeyRDMRJCDZXCTLIO-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.54
Rot. Bonds6

About 2-[1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone

2-[1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 55861475) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
PubChem CID55861475
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name2-[1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CC1CCN(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)CC1)N1CCCC1
InChIInChI=1S/C20H26N6O3/c27-19(24-9-1-2-10-24)13-16-7-11-23(12-8-16)15-25-14-21-20(22-25)17-3-5-18(6-4-17)26(28)29/h3-6,14,16H,1-2,7-13,15H2
InChIKeyRDMRJCDZXCTLIO-UHFFFAOYSA-N
XLogP2.54
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone (CID 55861475) is 2-[1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone is O=C(CC1CCN(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)CC1)N1CCCC1.
What is the InChIKey of 2-[1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is RDMRJCDZXCTLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c27-19(24-9-1-2-10-24)13-16-7-11-23(12-8-16)15-25-14-21-20(22-25)17-3-5-18(6-4-17)26(28)29/h3-6,14,16H,1-2,7-13,15H2.
What are the key properties of 2-[1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
2-[1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 398.47 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 55861475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).