N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-4-nitro-N-propylbenzamide

C23H33N5O4 — CID 1062241

IUPACN-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-4-nitro-N-propylbenzamide
SMILESCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C(C)(C)C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H33N5O4/c1-8-13-26(21(30)16-9-11-17(12-10-16)28(31)32)15-20(29)24-19-14-18(22(2,3)4)25-27(19)23(5,6)7/h9-12,14H,8,13,15H2,1-7H3,(H,24,29)
InChIKeyIWICFIXYEFFYOT-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.33
Rot. Bonds7

About N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-4-nitro-N-propylbenzamide

N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-4-nitro-N-propylbenzamide (PubChem CID 1062241) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-4-nitro-N-propylbenzamide.

Molecular Properties

Compound NameN-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-4-nitro-N-propylbenzamide
PubChem CID1062241
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC NameN-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-4-nitro-N-propylbenzamide
SMILESCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C(C)(C)C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H33N5O4/c1-8-13-26(21(30)16-9-11-17(12-10-16)28(31)32)15-20(29)24-19-14-18(22(2,3)4)25-27(19)23(5,6)7/h9-12,14H,8,13,15H2,1-7H3,(H,24,29)
InChIKeyIWICFIXYEFFYOT-UHFFFAOYSA-N
XLogP4.33
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.33
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-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-4-fluorobenzamide
CID 42733222
(E)-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-(4-nitrophenyl)prop-2-enamide
CID 42733273
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-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-nitrobenzamide
CID 1062109
N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2,2-dimethyl-N-propylpropanamide
CID 42732187
N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 4310307
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 42733389
4-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 1052179
N-(1,3-ditert-butylpyrazol-5-yl)-2-[ethyl(ethylcarbamoyl)amino]acetamide
CID 42733927
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 1056497
N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 42732533
N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-nitrobenzamide
CID 42733157

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-4-nitro-N-propylbenzamide?
The IUPAC name of N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-4-nitro-N-propylbenzamide (CID 1062241) is N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-4-nitro-N-propylbenzamide.
What is the SMILES notation for N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-4-nitro-N-propylbenzamide?
The canonical SMILES for N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-4-nitro-N-propylbenzamide is CCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C(C)(C)C)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-4-nitro-N-propylbenzamide?
The InChIKey is IWICFIXYEFFYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-8-13-26(21(30)16-9-11-17(12-10-16)28(31)32)15-20(29)24-19-14-18(22(2,3)4)25-27(19)23(5,6)7/h9-12,14H,8,13,15H2,1-7H3,(H,24,29).
What are the key properties of N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-4-nitro-N-propylbenzamide?
N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-4-nitro-N-propylbenzamide has a molecular weight of 443.55 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-4-nitro-N-propylbenzamide is sourced from PubChem (CID 1062241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).