N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-3-nitrobenzamide

C14H16N4O4 — CID 19340481

IUPACN-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-3-nitrobenzamide
SMILESCCOCn1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)cn1
InChIInChI=1S/C14H16N4O4/c1-3-22-9-17-8-11(7-15-17)16-14(19)12-5-4-6-13(10(12)2)18(20)21/h4-8H,3,9H2,1-2H3,(H,16,19)
InChIKeySJPKKKURRIHPBN-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.35
Rot. Bonds6

About N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-3-nitrobenzamide

N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-3-nitrobenzamide (PubChem CID 19340481) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-3-nitrobenzamide
PubChem CID19340481
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC NameN-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-3-nitrobenzamide
SMILESCCOCn1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)cn1
InChIInChI=1S/C14H16N4O4/c1-3-22-9-17-8-11(7-15-17)16-14(19)12-5-4-6-13(10(12)2)18(20)21/h4-8H,3,9H2,1-2H3,(H,16,19)
InChIKeySJPKKKURRIHPBN-UHFFFAOYSA-N
XLogP2.35
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.35
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

2-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]benzamide
CID 19340469
N-[1-(ethoxymethyl)pyrazol-4-yl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478554
N-[1-(ethoxymethyl)pyrazol-4-yl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474460
4-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-nitrobenzamide
CID 19340667
N-[1-(ethoxymethyl)pyrazol-4-yl]-3,5-dinitrobenzamide
CID 19340493
N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide
CID 2172330
N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
CID 19336158
N-[1-(ethoxymethyl)pyrazol-4-yl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19566063
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528404
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
N-[1-(ethoxymethyl)pyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19340511

Frequently Asked Questions

What is the IUPAC name of N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-3-nitrobenzamide (CID 19340481) is N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-3-nitrobenzamide is CCOCn1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)cn1.
What is the InChIKey of N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-3-nitrobenzamide?
The InChIKey is SJPKKKURRIHPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-3-22-9-17-8-11(7-15-17)16-14(19)12-5-4-6-13(10(12)2)18(20)21/h4-8H,3,9H2,1-2H3,(H,16,19).
What are the key properties of N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-3-nitrobenzamide?
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-3-nitrobenzamide has a molecular weight of 304.31 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 19340481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).