N-[3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide

C22H21N7O5 — CID 3871229

IUPACN-[3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide
SMILESCC(=O)Nc1ccc([N+](=O)[O-])c(C(=O)N2CCCN2C(=O)c2nn(-c3ccccc3)nc2C)c1
InChIInChI=1S/C22H21N7O5/c1-14-20(25-28(24-14)17-7-4-3-5-8-17)22(32)27-12-6-11-26(27)21(31)18-13-16(23-15(2)30)9-10-19(18)29(33)34/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,23,30)
InChIKeyHYUGYHGHRDTCRV-UHFFFAOYSA-N
MW463.45 g/mol
LogP2.35
Rot. Bonds5

About N-[3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide

N-[3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide (PubChem CID 3871229) has the molecular formula C22H21N7O5 and a molecular weight of 463.45 g/mol. Its IUPAC name is N-[3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide
PubChem CID3871229
Molecular FormulaC22H21N7O5
Molecular Weight463.45 g/mol
Exact Mass463.16
IUPAC NameN-[3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide
SMILESCC(=O)Nc1ccc([N+](=O)[O-])c(C(=O)N2CCCN2C(=O)c2nn(-c3ccccc3)nc2C)c1
InChIInChI=1S/C22H21N7O5/c1-14-20(25-28(24-14)17-7-4-3-5-8-17)22(32)27-12-6-11-26(27)21(31)18-13-16(23-15(2)30)9-10-19(18)29(33)34/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,23,30)
InChIKeyHYUGYHGHRDTCRV-UHFFFAOYSA-N
XLogP2.35
TPSA143.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide?
The IUPAC name of N-[3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide (CID 3871229) is N-[3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide.
What is the SMILES notation for N-[3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide?
The canonical SMILES for N-[3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide is CC(=O)Nc1ccc([N+](=O)[O-])c(C(=O)N2CCCN2C(=O)c2nn(-c3ccccc3)nc2C)c1.
What is the InChIKey of N-[3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide?
The InChIKey is HYUGYHGHRDTCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O5/c1-14-20(25-28(24-14)17-7-4-3-5-8-17)22(32)27-12-6-11-26(27)21(31)18-13-16(23-15(2)30)9-10-19(18)29(33)34/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,23,30).
What are the key properties of N-[3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide?
N-[3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide has a molecular weight of 463.45 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide is sourced from PubChem (CID 3871229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).