methyl 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-hydroxypropanoate

C10H16N4O5 — CID 66012853

IUPACmethyl 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-hydroxypropanoate
SMILESCCn1nc(C)c([N+](=O)[O-])c1NC(CO)C(=O)OC
InChIInChI=1S/C10H16N4O5/c1-4-13-9(8(14(17)18)6(2)12-13)11-7(5-15)10(16)19-3/h7,11,15H,4-5H2,1-3H3
InChIKeyQGURYRNDFBWWEJ-UHFFFAOYSA-N
MW272.26 g/mol
LogP0.07
Rot. Bonds6

About methyl 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-hydroxypropanoate

methyl 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-hydroxypropanoate (PubChem CID 66012853) has the molecular formula C10H16N4O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is methyl 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-hydroxypropanoate
PubChem CID66012853
Molecular FormulaC10H16N4O5
Molecular Weight272.26 g/mol
Exact Mass272.11
IUPAC Namemethyl 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-hydroxypropanoate
SMILESCCn1nc(C)c([N+](=O)[O-])c1NC(CO)C(=O)OC
InChIInChI=1S/C10H16N4O5/c1-4-13-9(8(14(17)18)6(2)12-13)11-7(5-15)10(16)19-3/h7,11,15H,4-5H2,1-3H3
InChIKeyQGURYRNDFBWWEJ-UHFFFAOYSA-N
XLogP0.07
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.07
H-Bond Donors ≤ 52
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-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methoxypropanoic acid
CID 81078597
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol
CID 66012422
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid
CID 66011790
N-ethyl-2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propanamide
CID 66012011
3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
CID 66012374
3-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propan-1-ol
CID 106186471
4-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid
CID 66012309
N-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 114417991
2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)hexane-1,2-diamine
CID 80704894
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropan-1-ol
CID 66013367
1-ethyl-3-methyl-N-[1-(4-methylphenyl)ethyl]-4-nitropyrazol-5-amine
CID 66011430
N-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]acetamide
CID 66012195

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-hydroxypropanoate (CID 66012853) is methyl 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-hydroxypropanoate is CCn1nc(C)c([N+](=O)[O-])c1NC(CO)C(=O)OC.
What is the InChIKey of methyl 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-hydroxypropanoate?
The InChIKey is QGURYRNDFBWWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O5/c1-4-13-9(8(14(17)18)6(2)12-13)11-7(5-15)10(16)19-3/h7,11,15H,4-5H2,1-3H3.
What are the key properties of methyl 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-hydroxypropanoate?
methyl 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-hydroxypropanoate has a molecular weight of 272.26 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-hydroxypropanoate is sourced from PubChem (CID 66012853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).