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

C26H31N5O4 — CID 1052547

IUPACN-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C26H31N5O4/c1-7-29(25(33)19-11-10-18(3)21(14-19)31(34)35)16-24(32)27-23-15-22(26(4,5)6)28-30(23)20-12-8-17(2)9-13-20/h8-15H,7,16H2,1-6H3,(H,27,32)
InChIKeyPOPBPVIDGOBECX-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.80
Rot. Bonds7

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

N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide (PubChem CID 1052547) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
PubChem CID1052547
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC NameN-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C26H31N5O4/c1-7-29(25(33)19-11-10-18(3)21(14-19)31(34)35)16-24(32)27-23-15-22(26(4,5)6)28-30(23)20-12-8-17(2)9-13-20/h8-15H,7,16H2,1-6H3,(H,27,32)
InChIKeyPOPBPVIDGOBECX-UHFFFAOYSA-N
XLogP4.80
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.80
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-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
CID 42732736
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
CID 42732137
N-benzyl-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 4587859
N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 4598352
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-nitrobenzamide
CID 1062109
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-phenylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-nitrobenzamide
CID 42733157
N-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 42734696
N-[2-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-(trifluoromethyl)benzamide
CID 42733451
N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide
CID 3660360
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 42735713
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propylbenzamide
CID 3425130

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide (CID 1052547) is N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide is CCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide?
The InChIKey is POPBPVIDGOBECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-7-29(25(33)19-11-10-18(3)21(14-19)31(34)35)16-24(32)27-23-15-22(26(4,5)6)28-30(23)20-12-8-17(2)9-13-20/h8-15H,7,16H2,1-6H3,(H,27,32).
What are the key properties of N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide?
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide has a molecular weight of 477.57 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 1052547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).