N-(2-benzyl-5-methylpyrazol-3-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide

C21H22N4O5 — CID 55551943

IUPACN-(2-benzyl-5-methylpyrazol-3-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide
SMILESCCOc1cc(C(=O)Nc2cc(C)nn2Cc2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H22N4O5/c1-4-30-19-11-16(17(25(27)28)12-18(19)29-3)21(26)22-20-10-14(2)23-24(20)13-15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3,(H,22,26)
InChIKeyZDDKGOOTYSMWHO-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.81
Rot. Bonds8

About N-(2-benzyl-5-methylpyrazol-3-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide

N-(2-benzyl-5-methylpyrazol-3-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide (PubChem CID 55551943) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-(2-benzyl-5-methylpyrazol-3-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-benzyl-5-methylpyrazol-3-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide
PubChem CID55551943
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC NameN-(2-benzyl-5-methylpyrazol-3-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide
SMILESCCOc1cc(C(=O)Nc2cc(C)nn2Cc2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H22N4O5/c1-4-30-19-11-16(17(25(27)28)12-18(19)29-3)21(26)22-20-10-14(2)23-24(20)13-15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3,(H,22,26)
InChIKeyZDDKGOOTYSMWHO-UHFFFAOYSA-N
XLogP3.81
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1-benzyl-3-tert-butylpyrazol-5-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55555243
N-(2-benzyl-5-methylpyrazol-3-yl)-4-ethoxy-3-nitrobenzamide
CID 51112941
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55519908
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 18203888
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 55633974
N-(3,4-dichlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 26719659
N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 9402079
N-(5-chloro-2-pyridinyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 34136931
5-ethoxy-N-[(3-ethoxyphenyl)methyl]-4-methoxy-2-nitrobenzamide
CID 55745361
4-ethoxy-5-methoxy-N-(4-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 18203866
4-ethoxy-5-methoxy-2-nitro-N-(1-phenylethyl)benzamide
CID 51217068
5-ethoxy-4-methoxy-2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 34049444

Frequently Asked Questions

What is the IUPAC name of N-(2-benzyl-5-methylpyrazol-3-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide?
The IUPAC name of N-(2-benzyl-5-methylpyrazol-3-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide (CID 55551943) is N-(2-benzyl-5-methylpyrazol-3-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide.
What is the SMILES notation for N-(2-benzyl-5-methylpyrazol-3-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide?
The canonical SMILES for N-(2-benzyl-5-methylpyrazol-3-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide is CCOc1cc(C(=O)Nc2cc(C)nn2Cc2ccccc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(2-benzyl-5-methylpyrazol-3-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide?
The InChIKey is ZDDKGOOTYSMWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-4-30-19-11-16(17(25(27)28)12-18(19)29-3)21(26)22-20-10-14(2)23-24(20)13-15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3,(H,22,26).
What are the key properties of N-(2-benzyl-5-methylpyrazol-3-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide?
N-(2-benzyl-5-methylpyrazol-3-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide has a molecular weight of 410.43 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzyl-5-methylpyrazol-3-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide is sourced from PubChem (CID 55551943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).