N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide

C28H35N5O4 — CID 4598352

IUPACN-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C28H35N5O4/c1-7-8-15-31(27(35)21-14-13-20(3)23(16-21)33(36)37)18-26(34)29-25-17-24(28(4,5)6)30-32(25)22-12-10-9-11-19(22)2/h9-14,16-17H,7-8,15,18H2,1-6H3,(H,29,34)
InChIKeyAOWLHRXLMMCIGY-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.58
Rot. Bonds9

About N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide

N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide (PubChem CID 4598352) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
PubChem CID4598352
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC NameN-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C28H35N5O4/c1-7-8-15-31(27(35)21-14-13-20(3)23(16-21)33(36)37)18-26(34)29-25-17-24(28(4,5)6)30-32(25)22-12-10-9-11-19(22)2/h9-14,16-17H,7-8,15,18H2,1-6H3,(H,29,34)
InChIKeyAOWLHRXLMMCIGY-UHFFFAOYSA-N
XLogP5.58
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 42732533
N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 46117439
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
CID 42732137
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 42658191
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
CID 1052547
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 42733389
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-pentylbenzamide
CID 5140232
N-benzyl-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 4587859
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
CID 42732736
3-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
CID 42733402
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclopropanecarboxamide
CID 42735593
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide
CID 42735561

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide (CID 4598352) is N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide is CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide?
The InChIKey is AOWLHRXLMMCIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-7-8-15-31(27(35)21-14-13-20(3)23(16-21)33(36)37)18-26(34)29-25-17-24(28(4,5)6)30-32(25)22-12-10-9-11-19(22)2/h9-14,16-17H,7-8,15,18H2,1-6H3,(H,29,34).
What are the key properties of N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide?
N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide has a molecular weight of 505.62 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 4598352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).