N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide

C21H21N5O4 — CID 24549001

IUPACN-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21N5O4/c1-14-19(15(2)25(24-14)17-8-4-3-5-9-17)12-22-20(27)13-23-21(28)16-7-6-10-18(11-16)26(29)30/h3-11H,12-13H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyWKHWUBNREROWSL-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.44
Rot. Bonds7

About N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide

N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 24549001) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID24549001
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC NameN-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21N5O4/c1-14-19(15(2)25(24-14)17-8-4-3-5-9-17)12-22-20(27)13-23-21(28)16-7-6-10-18(11-16)26(29)30/h3-11H,12-13H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyWKHWUBNREROWSL-UHFFFAOYSA-N
XLogP2.44
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 9140514
ethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate
CID 46613025
3,5-dimethyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 9033714
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-nitrophenyl)methyl]acetamide
CID 25106305
N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55363872
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 19282420
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 3888032
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565843
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-oxo-4-phenylbutanamide
CID 134013965
5-chloro-3-methyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 29259929
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide
CID 134013897
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxypropanamide
CID 35760836

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide (CID 24549001) is N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide is Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is WKHWUBNREROWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-14-19(15(2)25(24-14)17-8-4-3-5-9-17)12-22-20(27)13-23-21(28)16-7-6-10-18(11-16)26(29)30/h3-11H,12-13H2,1-2H3,(H,22,27)(H,23,28).
What are the key properties of N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 407.43 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 24549001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).