N-(2-hydroxy-5-nitrophenyl)-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide

C13H13N5O7 — CID 19558283

IUPACN-(2-hydroxy-5-nitrophenyl)-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn(CCC(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O7/c1-25-13-10(18(23)24)7-16(15-13)5-4-12(20)14-9-6-8(17(21)22)2-3-11(9)19/h2-3,6-7,19H,4-5H2,1H3,(H,14,20)
InChIKeyKERTVQCKOILFMR-UHFFFAOYSA-N
MW351.28 g/mol
LogP1.44
Rot. Bonds7

About N-(2-hydroxy-5-nitrophenyl)-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide

N-(2-hydroxy-5-nitrophenyl)-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide (PubChem CID 19558283) has the molecular formula C13H13N5O7 and a molecular weight of 351.28 g/mol. Its IUPAC name is N-(2-hydroxy-5-nitrophenyl)-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-nitrophenyl)-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
PubChem CID19558283
Molecular FormulaC13H13N5O7
Molecular Weight351.28 g/mol
Exact Mass351.08
IUPAC NameN-(2-hydroxy-5-nitrophenyl)-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn(CCC(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O7/c1-25-13-10(18(23)24)7-16(15-13)5-4-12(20)14-9-6-8(17(21)22)2-3-11(9)19/h2-3,6-7,19H,4-5H2,1H3,(H,14,20)
InChIKeyKERTVQCKOILFMR-UHFFFAOYSA-N
XLogP1.44
TPSA162.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-3-methylpyrazol-1-yl)-N-(2-hydroxy-5-nitrophenyl)propanamide
CID 19565789
3-(3-methoxy-4-nitropyrazol-1-yl)propanehydrazide
CID 7018447
3-(3-methoxy-4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide
CID 19558098
N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558273
3-(4-chloro-3-methylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 19544002
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558144
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19557989
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558146
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(2-nitrophenyl)acetamide
CID 19516309
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(4-methyl-2-nitrophenyl)acetamide
CID 19516200
N-(2-methoxy-5-methylphenyl)-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539774
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558197

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-nitrophenyl)-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(2-hydroxy-5-nitrophenyl)-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide (CID 19558283) is N-(2-hydroxy-5-nitrophenyl)-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(2-hydroxy-5-nitrophenyl)-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(2-hydroxy-5-nitrophenyl)-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide is COc1nn(CCC(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxy-5-nitrophenyl)-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The InChIKey is KERTVQCKOILFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O7/c1-25-13-10(18(23)24)7-16(15-13)5-4-12(20)14-9-6-8(17(21)22)2-3-11(9)19/h2-3,6-7,19H,4-5H2,1H3,(H,14,20).
What are the key properties of N-(2-hydroxy-5-nitrophenyl)-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
N-(2-hydroxy-5-nitrophenyl)-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide has a molecular weight of 351.28 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-nitrophenyl)-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19558283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).