methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]acetate

C10H14N4O5 — CID 2077906

IUPACmethyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C10H14N4O5/c1-6-10(14(17)18)7(2)13(12-6)5-8(15)11-4-9(16)19-3/h4-5H2,1-3H3,(H,11,15)
InChIKeyVLTWQHPCCHUXTA-UHFFFAOYSA-N
MW270.24 g/mol
LogP-0.30
Rot. Bonds5

About methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]acetate

methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]acetate (PubChem CID 2077906) has the molecular formula C10H14N4O5 and a molecular weight of 270.24 g/mol. Its IUPAC name is methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]acetate
PubChem CID2077906
Molecular FormulaC10H14N4O5
Molecular Weight270.24 g/mol
Exact Mass270.10
IUPAC Namemethyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C10H14N4O5/c1-6-10(14(17)18)7(2)13(12-6)5-8(15)11-4-9(16)19-3/h4-5H2,1-3H3,(H,11,15)
InChIKeyVLTWQHPCCHUXTA-UHFFFAOYSA-N
XLogP-0.30
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.30
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

2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetic acid
CID 722518
Ethyl (3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetate
CID 707586
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)propanamide
CID 2984724
N-cyclopentyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 9291211
2-(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-N-(3-morpholin-4-yl-propyl)-acetamide
CID 3145049
4-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}acetyl)morpholine
CID 749623
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-isopropylacetamide
CID 1258999
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide
CID 1720543
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 5040743
2-(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-N-(2-morpholin-4-yl-ethyl)-acetamide
CID 749080
4-[2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoyl]morpholine
CID 2983582
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 2860085

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]acetate (CID 2077906) is methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]acetate is COC(=O)CNC(=O)Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]acetate?
The InChIKey is VLTWQHPCCHUXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O5/c1-6-10(14(17)18)7(2)13(12-6)5-8(15)11-4-9(16)19-3/h4-5H2,1-3H3,(H,11,15).
What are the key properties of methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]acetate?
methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]acetate has a molecular weight of 270.24 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]acetate is sourced from PubChem (CID 2077906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).