N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide

C23H26N4O4 — CID 19462941

IUPACN-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
SMILESCCn1cc(C(C)NC(=O)c2cccc(COc3ccc(C)cc3[N+](=O)[O-])c2)c(C)n1
InChIInChI=1S/C23H26N4O4/c1-5-26-13-20(17(4)25-26)16(3)24-23(28)19-8-6-7-18(12-19)14-31-22-10-9-15(2)11-21(22)27(29)30/h6-13,16H,5,14H2,1-4H3,(H,24,28)
InChIKeyWXJHAJASKPNEKM-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.50
Rot. Bonds8

About N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide

N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide (PubChem CID 19462941) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
PubChem CID19462941
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC NameN-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
SMILESCCn1cc(C(C)NC(=O)c2cccc(COc3ccc(C)cc3[N+](=O)[O-])c2)c(C)n1
InChIInChI=1S/C23H26N4O4/c1-5-26-13-20(17(4)25-26)16(3)24-23(28)19-8-6-7-18(12-19)14-31-22-10-9-15(2)11-21(22)27(29)30/h6-13,16H,5,14H2,1-4H3,(H,24,28)
InChIKeyWXJHAJASKPNEKM-UHFFFAOYSA-N
XLogP4.50
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.50
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-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19462856
3-[(4-bromophenoxy)methyl]-N-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzamide
CID 1231862
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzamide
CID 19462885
1-ethyl-4-[[3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-3-carboxamide
CID 19398503
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-methoxybenzamide
CID 19462831
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2-nitrobenzamide
CID 19462806
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
CID 19398758
4-[(4-ethoxyphenoxy)methyl]-N-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzamide
CID 1235903
4-ethoxy-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-nitrobenzamide
CID 9264106
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
CID 19408602
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
CID 19408820
propan-2-yl 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404509

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide?
The IUPAC name of N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide (CID 19462941) is N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide.
What is the SMILES notation for N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide?
The canonical SMILES for N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide is CCn1cc(C(C)NC(=O)c2cccc(COc3ccc(C)cc3[N+](=O)[O-])c2)c(C)n1.
What is the InChIKey of N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide?
The InChIKey is WXJHAJASKPNEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-5-26-13-20(17(4)25-26)16(3)24-23(28)19-8-6-7-18(12-19)14-31-22-10-9-15(2)11-21(22)27(29)30/h6-13,16H,5,14H2,1-4H3,(H,24,28).
What are the key properties of N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide?
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide has a molecular weight of 422.49 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide is sourced from PubChem (CID 19462941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).