2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-ethoxyphenyl)benzamide

C21H22N4O4 — CID 4865735

IUPAC2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-ethoxyphenyl)benzamide
SMILESCCOc1ccccc1NC(=O)c1ccccc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C21H22N4O4/c1-4-29-19-12-8-7-11-18(19)22-21(26)17-10-6-5-9-16(17)13-24-15(3)20(25(27)28)14(2)23-24/h5-12H,4,13H2,1-3H3,(H,22,26)
InChIKeyGMPNFNSAJVNOQU-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.11
Rot. Bonds7

About 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-ethoxyphenyl)benzamide

2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-ethoxyphenyl)benzamide (PubChem CID 4865735) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-ethoxyphenyl)benzamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-ethoxyphenyl)benzamide
PubChem CID4865735
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-ethoxyphenyl)benzamide
SMILESCCOc1ccccc1NC(=O)c1ccccc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C21H22N4O4/c1-4-29-19-12-8-7-11-18(19)22-21(26)17-10-6-5-9-16(17)13-24-15(3)20(25(27)28)14(2)23-24/h5-12H,4,13H2,1-3H3,(H,22,26)
InChIKeyGMPNFNSAJVNOQU-UHFFFAOYSA-N
XLogP4.11
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.11
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-(2,5-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 4865713
N-(3,4-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 4865726
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 7015130
N-(2-ethoxyphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 42352848
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide
CID 29201968
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
CID 19407793
N-(2-ethoxyphenyl)-2-iodobenzamide
CID 996130
2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyridine
CID 55075456
2-ethoxy-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 19393618
N-(2-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
CID 4988281
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-quinolin-8-ylbenzamide
CID 28545545
N-(2-ethoxyphenyl)-2-(2-methoxyethoxy)benzamide
CID 15943045

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-ethoxyphenyl)benzamide?
The IUPAC name of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-ethoxyphenyl)benzamide (CID 4865735) is 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-ethoxyphenyl)benzamide.
What is the SMILES notation for 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-ethoxyphenyl)benzamide?
The canonical SMILES for 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-ethoxyphenyl)benzamide is CCOc1ccccc1NC(=O)c1ccccc1Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-ethoxyphenyl)benzamide?
The InChIKey is GMPNFNSAJVNOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-4-29-19-12-8-7-11-18(19)22-21(26)17-10-6-5-9-16(17)13-24-15(3)20(25(27)28)14(2)23-24/h5-12H,4,13H2,1-3H3,(H,22,26).
What are the key properties of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-ethoxyphenyl)benzamide?
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-ethoxyphenyl)benzamide has a molecular weight of 394.43 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-ethoxyphenyl)benzamide is sourced from PubChem (CID 4865735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).