N-[(1-ethylpyrazol-3-yl)methyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide

C21H22N4O4 — CID 19331090

IUPACN-[(1-ethylpyrazol-3-yl)methyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
SMILESCCn1ccc(CNC(=O)c2cccc(COc3ccc([N+](=O)[O-])c(C)c3)c2)n1
InChIInChI=1S/C21H22N4O4/c1-3-24-10-9-18(23-24)13-22-21(26)17-6-4-5-16(12-17)14-29-19-7-8-20(25(27)28)15(2)11-19/h4-12H,3,13-14H2,1-2H3,(H,22,26)
InChIKeyVFPWJKDPMUOLAF-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.63
Rot. Bonds8

About N-[(1-ethylpyrazol-3-yl)methyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide

N-[(1-ethylpyrazol-3-yl)methyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide (PubChem CID 19331090) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-3-yl)methyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-3-yl)methyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
PubChem CID19331090
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[(1-ethylpyrazol-3-yl)methyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
SMILESCCn1ccc(CNC(=O)c2cccc(COc3ccc([N+](=O)[O-])c(C)c3)c2)n1
InChIInChI=1S/C21H22N4O4/c1-3-24-10-9-18(23-24)13-22-21(26)17-6-4-5-16(12-17)14-29-19-7-8-20(25(27)28)15(2)11-19/h4-12H,3,13-14H2,1-2H3,(H,22,26)
InChIKeyVFPWJKDPMUOLAF-UHFFFAOYSA-N
XLogP3.63
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.63
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

3-[(4-ethoxyphenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]benzamide
CID 19331075
N-[(1-ethylpyrazol-3-yl)methyl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19331046
1-ethyl-4-[[3-[(3-methyl-4-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-3-carboxamide
CID 19398428
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
CID 19282819
N-methyl-3-[(3-methyl-4-nitrophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19452133
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
CID 19295482
N-[(1-ethylpyrazol-3-yl)methyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19331052
3-[(3-chlorophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19329169
3-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346845
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
CID 19287546
3-[(2,4-dimethylphenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19330904
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19332951

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrazol-3-yl)methyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide?
The IUPAC name of N-[(1-ethylpyrazol-3-yl)methyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide (CID 19331090) is N-[(1-ethylpyrazol-3-yl)methyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide.
What is the SMILES notation for N-[(1-ethylpyrazol-3-yl)methyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide?
The canonical SMILES for N-[(1-ethylpyrazol-3-yl)methyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide is CCn1ccc(CNC(=O)c2cccc(COc3ccc([N+](=O)[O-])c(C)c3)c2)n1.
What is the InChIKey of N-[(1-ethylpyrazol-3-yl)methyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide?
The InChIKey is VFPWJKDPMUOLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-3-24-10-9-18(23-24)13-22-21(26)17-6-4-5-16(12-17)14-29-19-7-8-20(25(27)28)15(2)11-19/h4-12H,3,13-14H2,1-2H3,(H,22,26).
What are the key properties of N-[(1-ethylpyrazol-3-yl)methyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide?
N-[(1-ethylpyrazol-3-yl)methyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide has a molecular weight of 394.43 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrazol-3-yl)methyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide is sourced from PubChem (CID 19331090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).