N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide

C13H13N5O6 — CID 19565880

IUPACN-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
SMILESCOc1cc(NC(=O)CCn2ccc([N+](=O)[O-])n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N5O6/c1-24-11-7-9(6-10(8-11)17(20)21)14-13(19)3-5-16-4-2-12(15-16)18(22)23/h2,4,6-8H,3,5H2,1H3,(H,14,19)
InChIKeyDKFLNAJWQXHOBO-UHFFFAOYSA-N
MW335.28 g/mol
LogP1.74
Rot. Bonds7

About N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide

N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide (PubChem CID 19565880) has the molecular formula C13H13N5O6 and a molecular weight of 335.28 g/mol. Its IUPAC name is N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
PubChem CID19565880
Molecular FormulaC13H13N5O6
Molecular Weight335.28 g/mol
Exact Mass335.09
IUPAC NameN-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
SMILESCOc1cc(NC(=O)CCn2ccc([N+](=O)[O-])n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N5O6/c1-24-11-7-9(6-10(8-11)17(20)21)14-13(19)3-5-16-4-2-12(15-16)18(22)23/h2,4,6-8H,3,5H2,1H3,(H,14,19)
InChIKeyDKFLNAJWQXHOBO-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
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

N-[3-(4-methylphenoxy)-5-nitrophenyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565913
3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19542075
3-(4-chloro-3-methylpyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide
CID 19544054
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565937
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19559932
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541811
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19554166
1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470670
3-(4-chloro-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19552347
3-(4-bromo-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19570173
3-(3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 19565795
N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271102

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide (CID 19565880) is N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide is COc1cc(NC(=O)CCn2ccc([N+](=O)[O-])n2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide?
The InChIKey is DKFLNAJWQXHOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O6/c1-24-11-7-9(6-10(8-11)17(20)21)14-13(19)3-5-16-4-2-12(15-16)18(22)23/h2,4,6-8H,3,5H2,1H3,(H,14,19).
What are the key properties of N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide?
N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide has a molecular weight of 335.28 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19565880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).