2-(5-acetamido-2-nitrobenzoyl)-N-(2,6-diethylphenyl)pyrazolidine-1-carboxamide

C23H27N5O5 — CID 3704108

IUPAC2-(5-acetamido-2-nitrobenzoyl)-N-(2,6-diethylphenyl)pyrazolidine-1-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)N1CCCN1C(=O)c1cc(NC(C)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H27N5O5/c1-4-16-8-6-9-17(5-2)21(16)25-23(31)27-13-7-12-26(27)22(30)19-14-18(24-15(3)29)10-11-20(19)28(32)33/h6,8-11,14H,4-5,7,12-13H2,1-3H3,(H,24,29)(H,25,31)
InChIKeyLPGDVSCDTQZMNS-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.97
Rot. Bonds6

About 2-(5-acetamido-2-nitrobenzoyl)-N-(2,6-diethylphenyl)pyrazolidine-1-carboxamide

2-(5-acetamido-2-nitrobenzoyl)-N-(2,6-diethylphenyl)pyrazolidine-1-carboxamide (PubChem CID 3704108) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-(5-acetamido-2-nitrobenzoyl)-N-(2,6-diethylphenyl)pyrazolidine-1-carboxamide.

Molecular Properties

Compound Name2-(5-acetamido-2-nitrobenzoyl)-N-(2,6-diethylphenyl)pyrazolidine-1-carboxamide
PubChem CID3704108
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name2-(5-acetamido-2-nitrobenzoyl)-N-(2,6-diethylphenyl)pyrazolidine-1-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)N1CCCN1C(=O)c1cc(NC(C)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H27N5O5/c1-4-16-8-6-9-17(5-2)21(16)25-23(31)27-13-7-12-26(27)22(30)19-14-18(24-15(3)29)10-11-20(19)28(32)33/h6,8-11,14H,4-5,7,12-13H2,1-3H3,(H,24,29)(H,25,31)
InChIKeyLPGDVSCDTQZMNS-UHFFFAOYSA-N
XLogP3.97
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-acetamido-2-nitrobenzoyl)-N-(2,6-diethylphenyl)pyrazolidine-1-carboxamide?
The IUPAC name of 2-(5-acetamido-2-nitrobenzoyl)-N-(2,6-diethylphenyl)pyrazolidine-1-carboxamide (CID 3704108) is 2-(5-acetamido-2-nitrobenzoyl)-N-(2,6-diethylphenyl)pyrazolidine-1-carboxamide.
What is the SMILES notation for 2-(5-acetamido-2-nitrobenzoyl)-N-(2,6-diethylphenyl)pyrazolidine-1-carboxamide?
The canonical SMILES for 2-(5-acetamido-2-nitrobenzoyl)-N-(2,6-diethylphenyl)pyrazolidine-1-carboxamide is CCc1cccc(CC)c1NC(=O)N1CCCN1C(=O)c1cc(NC(C)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-acetamido-2-nitrobenzoyl)-N-(2,6-diethylphenyl)pyrazolidine-1-carboxamide?
The InChIKey is LPGDVSCDTQZMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-4-16-8-6-9-17(5-2)21(16)25-23(31)27-13-7-12-26(27)22(30)19-14-18(24-15(3)29)10-11-20(19)28(32)33/h6,8-11,14H,4-5,7,12-13H2,1-3H3,(H,24,29)(H,25,31).
What are the key properties of 2-(5-acetamido-2-nitrobenzoyl)-N-(2,6-diethylphenyl)pyrazolidine-1-carboxamide?
2-(5-acetamido-2-nitrobenzoyl)-N-(2,6-diethylphenyl)pyrazolidine-1-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetamido-2-nitrobenzoyl)-N-(2,6-diethylphenyl)pyrazolidine-1-carboxamide is sourced from PubChem (CID 3704108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).