ethyl 2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoate

C15H20N4O5 — CID 170885457

IUPACethyl 2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)o1
InChIInChI=1S/C15H20N4O5/c1-4-23-15(20)13(16)7-11-5-6-12(24-11)8-18-10(3)14(19(21)22)9(2)17-18/h5-6,13H,4,7-8,16H2,1-3H3
InChIKeyYJQLVHANDVSLEA-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.48
Rot. Bonds7

About ethyl 2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoate

ethyl 2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoate (PubChem CID 170885457) has the molecular formula C15H20N4O5 and a molecular weight of 336.35 g/mol. Its IUPAC name is ethyl 2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoate
PubChem CID170885457
Molecular FormulaC15H20N4O5
Molecular Weight336.35 g/mol
Exact Mass336.14
IUPAC Nameethyl 2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)o1
InChIInChI=1S/C15H20N4O5/c1-4-23-15(20)13(16)7-11-5-6-12(24-11)8-18-10(3)14(19(21)22)9(2)17-18/h5-6,13H,4,7-8,16H2,1-3H3
InChIKeyYJQLVHANDVSLEA-UHFFFAOYSA-N
XLogP1.48
TPSA126.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.48
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

2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoic acid
CID 170879803
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde
CID 4248060
[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 5077587
3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882576
[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone
CID 4770577
[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone
CID 4769389
2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 64581687
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)furan-2-carboxamide
CID 4774266
(E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556538
(E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551189
1-[(5-bromofuran-2-yl)methyl]-3-methyl-4-nitropyrazol-5-amine
CID 55038267
[2-(diethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063897

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoate?
The IUPAC name of ethyl 2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoate (CID 170885457) is ethyl 2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoate is CCOC(=O)C(N)Cc1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)o1.
What is the InChIKey of ethyl 2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoate?
The InChIKey is YJQLVHANDVSLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O5/c1-4-23-15(20)13(16)7-11-5-6-12(24-11)8-18-10(3)14(19(21)22)9(2)17-18/h5-6,13H,4,7-8,16H2,1-3H3.
What are the key properties of ethyl 2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoate?
ethyl 2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoate has a molecular weight of 336.35 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoate is sourced from PubChem (CID 170885457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).