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

C31H33N5O4 — CID 46117439

IUPACN-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(Cc1ccccc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C31H33N5O4/c1-21-11-9-10-14-25(21)35-28(18-27(33-35)31(3,4)5)32-29(37)20-34(19-23-12-7-6-8-13-23)30(38)24-16-15-22(2)26(17-24)36(39)40/h6-18H,19-20H2,1-5H3,(H,32,37)
InChIKeyOTUDHWZXBVRZQO-UHFFFAOYSA-N
MW539.64 g/mol
LogP5.98
Rot. Bonds8

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

N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide (PubChem CID 46117439) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
PubChem CID46117439
Molecular FormulaC31H33N5O4
Molecular Weight539.64 g/mol
Exact Mass539.25
IUPAC NameN-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(Cc1ccccc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C31H33N5O4/c1-21-11-9-10-14-25(21)35-28(18-27(33-35)31(3,4)5)32-29(37)20-34(19-23-12-7-6-8-13-23)30(38)24-16-15-22(2)26(17-24)36(39)40/h6-18H,19-20H2,1-5H3,(H,32,37)
InChIKeyOTUDHWZXBVRZQO-UHFFFAOYSA-N
XLogP5.98
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 55.98
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-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-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
CID 42732137
N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide
CID 3436068
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
CID 1052547
N-benzyl-2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 42740960
N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide
CID 3658654
N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethylpropanamide
CID 4536485
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-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-pentylbenzamide
CID 5140232
N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 3964994
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 42733389

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide (CID 46117439) is N-benzyl-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-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide is Cc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(Cc1ccccc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide?
The InChIKey is OTUDHWZXBVRZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-21-11-9-10-14-25(21)35-28(18-27(33-35)31(3,4)5)32-29(37)20-34(19-23-12-7-6-8-13-23)30(38)24-16-15-22(2)26(17-24)36(39)40/h6-18H,19-20H2,1-5H3,(H,32,37).
What are the key properties of N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide?
N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide has a molecular weight of 539.64 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 46117439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).