N-[1-(ethoxymethyl)pyrazol-4-yl]-3,5-dinitrobenzamide

C13H13N5O6 — CID 19340493

IUPACN-[1-(ethoxymethyl)pyrazol-4-yl]-3,5-dinitrobenzamide
SMILESCCOCn1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C13H13N5O6/c1-2-24-8-16-7-10(6-14-16)15-13(19)9-3-11(17(20)21)5-12(4-9)18(22)23/h3-7H,2,8H2,1H3,(H,15,19)
InChIKeyXTMQNFSVYLVQDS-UHFFFAOYSA-N
MW335.28 g/mol
LogP1.95
Rot. Bonds7

About N-[1-(ethoxymethyl)pyrazol-4-yl]-3,5-dinitrobenzamide

N-[1-(ethoxymethyl)pyrazol-4-yl]-3,5-dinitrobenzamide (PubChem CID 19340493) has the molecular formula C13H13N5O6 and a molecular weight of 335.28 g/mol. Its IUPAC name is N-[1-(ethoxymethyl)pyrazol-4-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[1-(ethoxymethyl)pyrazol-4-yl]-3,5-dinitrobenzamide
PubChem CID19340493
Molecular FormulaC13H13N5O6
Molecular Weight335.28 g/mol
Exact Mass335.09
IUPAC NameN-[1-(ethoxymethyl)pyrazol-4-yl]-3,5-dinitrobenzamide
SMILESCCOCn1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C13H13N5O6/c1-2-24-8-16-7-10(6-14-16)15-13(19)9-3-11(17(20)21)5-12(4-9)18(22)23/h3-7H,2,8H2,1H3,(H,15,19)
InChIKeyXTMQNFSVYLVQDS-UHFFFAOYSA-N
XLogP1.95
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3,5-dinitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340710
4-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-nitrobenzamide
CID 19340667
N-[1-(ethoxymethyl)pyrazol-4-yl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478554
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19340579
N-[1-(ethoxymethyl)pyrazol-4-yl]-3,4-dimethylbenzamide
CID 19340608
N-[1-(methoxymethyl)pyrazol-4-yl]-4-nitrobenzamide
CID 19411100
N-[1-(ethoxymethyl)pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460961
N-[1-(ethoxymethyl)pyrazol-4-yl]-4-fluorobenzamide
CID 19340648
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-3-nitrobenzamide
CID 19340481
N-[1-(ethoxymethyl)pyrazol-4-yl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19566063
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530708
N-[1-(ethoxymethyl)pyrazol-4-yl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474460

Frequently Asked Questions

What is the IUPAC name of N-[1-(ethoxymethyl)pyrazol-4-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[1-(ethoxymethyl)pyrazol-4-yl]-3,5-dinitrobenzamide (CID 19340493) is N-[1-(ethoxymethyl)pyrazol-4-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[1-(ethoxymethyl)pyrazol-4-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[1-(ethoxymethyl)pyrazol-4-yl]-3,5-dinitrobenzamide is CCOCn1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cn1.
What is the InChIKey of N-[1-(ethoxymethyl)pyrazol-4-yl]-3,5-dinitrobenzamide?
The InChIKey is XTMQNFSVYLVQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O6/c1-2-24-8-16-7-10(6-14-16)15-13(19)9-3-11(17(20)21)5-12(4-9)18(22)23/h3-7H,2,8H2,1H3,(H,15,19).
What are the key properties of N-[1-(ethoxymethyl)pyrazol-4-yl]-3,5-dinitrobenzamide?
N-[1-(ethoxymethyl)pyrazol-4-yl]-3,5-dinitrobenzamide has a molecular weight of 335.28 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(ethoxymethyl)pyrazol-4-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 19340493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).