methyl 2-[3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]propanoate

C15H16N4O5 — CID 126815110

IUPACmethyl 2-[3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]propanoate
SMILESCOC(=O)C(C)c1cccc(NC(=O)Cn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C15H16N4O5/c1-10(15(21)24-2)11-4-3-5-12(6-11)17-14(20)9-18-8-13(7-16-18)19(22)23/h3-8,10H,9H2,1-2H3,(H,17,20)
InChIKeyDRYFOSRVNGDTEA-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.71
Rot. Bonds6

About methyl 2-[3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]propanoate

methyl 2-[3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]propanoate (PubChem CID 126815110) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is methyl 2-[3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]propanoate
PubChem CID126815110
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Namemethyl 2-[3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]propanoate
SMILESCOC(=O)C(C)c1cccc(NC(=O)Cn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C15H16N4O5/c1-10(15(21)24-2)11-4-3-5-12(6-11)17-14(20)9-18-8-13(7-16-18)19(22)23/h3-8,10H,9H2,1-2H3,(H,17,20)
InChIKeyDRYFOSRVNGDTEA-UHFFFAOYSA-N
XLogP1.71
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 3-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]butanoate
CID 43423558
N-[(2R)-1-methoxypropan-2-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 35562414
N-(4-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19579263
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515989
2-(4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]acetamide
CID 19516039
N-[(2S)-3-methyl-2-phenylbutyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 35015141
4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyridine-2-carboxylic acid
CID 63649872
(2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid
CID 54990888
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide
CID 5047489
N-(3-chloro-2-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19515897
2-(4-nitropyrazol-1-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)acetamide
CID 115592981
6-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyridine-2-carboxylic acid
CID 63642913

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]propanoate?
The IUPAC name of methyl 2-[3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]propanoate (CID 126815110) is methyl 2-[3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]propanoate.
What is the SMILES notation for methyl 2-[3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]propanoate?
The canonical SMILES for methyl 2-[3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]propanoate is COC(=O)C(C)c1cccc(NC(=O)Cn2cc([N+](=O)[O-])cn2)c1.
What is the InChIKey of methyl 2-[3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]propanoate?
The InChIKey is DRYFOSRVNGDTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-10(15(21)24-2)11-4-3-5-12(6-11)17-14(20)9-18-8-13(7-16-18)19(22)23/h3-8,10H,9H2,1-2H3,(H,17,20).
What are the key properties of methyl 2-[3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]propanoate?
methyl 2-[3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]propanoate has a molecular weight of 332.32 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]propanoate is sourced from PubChem (CID 126815110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).