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

C25H29N5O4 — CID 1056497

IUPACN-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-4-nitrobenzamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C)C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C25H29N5O4/c1-16-7-12-20(17(2)13-16)29-22(14-21(27-29)25(3,4)5)26-23(31)15-28(6)24(32)18-8-10-19(11-9-18)30(33)34/h7-14H,15H2,1-6H3,(H,26,31)
InChIKeyPIVJVQVWSADBIC-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.41
Rot. Bonds6

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

N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-4-nitrobenzamide (PubChem CID 1056497) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-4-nitrobenzamide
PubChem CID1056497
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC NameN-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-4-nitrobenzamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C)C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C25H29N5O4/c1-16-7-12-20(17(2)13-16)29-22(14-21(27-29)25(3,4)5)26-23(31)15-28(6)24(32)18-8-10-19(11-9-18)30(33)34/h7-14H,15H2,1-6H3,(H,26,31)
InChIKeyPIVJVQVWSADBIC-UHFFFAOYSA-N
XLogP4.41
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.41
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-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-4-nitrobenzamide
CID 42730526
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-4-phenylbenzamide
CID 42735487
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide
CID 3434063
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-nitrobenzamide
CID 1062109
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(2-methoxyethyl)benzamide
CID 3965671
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 42735497
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide
CID 1056603
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 42658191
N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-4-nitro-N-propylbenzamide
CID 1062241
N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 46117439
N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 42732971
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(furan-2-ylmethyl)benzamide
CID 1056484

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-4-nitrobenzamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-4-nitrobenzamide (CID 1056497) is N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-4-nitrobenzamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-4-nitrobenzamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C)C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-4-nitrobenzamide?
The InChIKey is PIVJVQVWSADBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-16-7-12-20(17(2)13-16)29-22(14-21(27-29)25(3,4)5)26-23(31)15-28(6)24(32)18-8-10-19(11-9-18)30(33)34/h7-14H,15H2,1-6H3,(H,26,31).
What are the key properties of N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-4-nitrobenzamide?
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-4-nitrobenzamide has a molecular weight of 463.54 g/mol, XLogP of 4.41, 6 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-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 1056497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).