N-[(2-ethoxyphenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide

C15H18N4O4 — CID 832039

IUPACN-[(2-ethoxyphenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1nn(CC)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O4/c1-3-18-10-12(19(21)22)14(17-18)15(20)16-9-11-7-5-6-8-13(11)23-4-2/h5-8,10H,3-4,9H2,1-2H3,(H,16,20)
InChIKeyVRZYJKMVDAVVLL-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.14
Rot. Bonds7

About N-[(2-ethoxyphenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide

N-[(2-ethoxyphenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide (PubChem CID 832039) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide
PubChem CID832039
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC NameN-[(2-ethoxyphenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1nn(CC)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O4/c1-3-18-10-12(19(21)22)14(17-18)15(20)16-9-11-7-5-6-8-13(11)23-4-2/h5-8,10H,3-4,9H2,1-2H3,(H,16,20)
InChIKeyVRZYJKMVDAVVLL-UHFFFAOYSA-N
XLogP2.14
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.14
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-methoxy-5-methylphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 690237
1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]-1H-pyrazole-3-carboxamide
CID 1001330
1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide
CID 3115023
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4576185
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-methoxybenzamide
CID 57945020
N-(4-Methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 623858
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 841200
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-nitro-1H-pyrazole-3-carboxamide
CID 5299992
N'-[(E)-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}methylidene]-1H-pyrazole-3-carbohydrazide
CID 6881305
N'-[(E)-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}methylidene]-1H-pyrazole-3-carbohydrazide
CID 9619205
1-(1-adamantyl)-N-(4-methoxyphenyl)-4-nitro-1H-pyrazole-3-carboxamide
CID 12005195
N-(3-methoxyphenyl)-2-methyl-4-nitropyrazole-3-carboxamide
CID 747861

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide (CID 832039) is N-[(2-ethoxyphenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide is CCOc1ccccc1CNC(=O)c1nn(CC)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is VRZYJKMVDAVVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-3-18-10-12(19(21)22)14(17-18)15(20)16-9-11-7-5-6-8-13(11)23-4-2/h5-8,10H,3-4,9H2,1-2H3,(H,16,20).
What are the key properties of N-[(2-ethoxyphenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide?
N-[(2-ethoxyphenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 318.33 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 832039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).