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

C13H20N4O5 — CID 78877767

IUPACmethyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)Cn1nc(C)c([N+](=O)[O-])c1C)C(C)C
InChIInChI=1S/C13H20N4O5/c1-8(2)15(7-12(19)22-5)11(18)6-16-10(4)13(17(20)21)9(3)14-16/h8H,6-7H2,1-5H3
InChIKeyKZJYQQTZJMAGKM-UHFFFAOYSA-N
MW312.33 g/mol
LogP0.82
Rot. Bonds6

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

methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetate (PubChem CID 78877767) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetate
PubChem CID78877767
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Namemethyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)Cn1nc(C)c([N+](=O)[O-])c1C)C(C)C
InChIInChI=1S/C13H20N4O5/c1-8(2)15(7-12(19)22-5)11(18)6-16-10(4)13(17(20)21)9(3)14-16/h8H,6-7H2,1-5H3
InChIKeyKZJYQQTZJMAGKM-UHFFFAOYSA-N
XLogP0.82
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.82
H-Bond Donors ≤ 50
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-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 112548180
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide
CID 115902165
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 42973349
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79382443
2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-prop-2-ynylamino]acetic acid
CID 79272126
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852272
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxyethyl)-N-propylacetamide
CID 60655946
(2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 61152462
[(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869238
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4832989
methyl 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62957493

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetate (CID 78877767) is methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetate is COC(=O)CN(C(=O)Cn1nc(C)c([N+](=O)[O-])c1C)C(C)C.
What is the InChIKey of methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetate?
The InChIKey is KZJYQQTZJMAGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5/c1-8(2)15(7-12(19)22-5)11(18)6-16-10(4)13(17(20)21)9(3)14-16/h8H,6-7H2,1-5H3.
What are the key properties of methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetate?
methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetate has a molecular weight of 312.33 g/mol, XLogP of 0.82, 6 rotatable bonds, 0 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]-propan-2-ylamino]acetate is sourced from PubChem (CID 78877767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).