methyl 2-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoate

C12H18N4O5 — CID 61061004

IUPACmethyl 2-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoate
SMILESCCCC(C)(NC(=O)Cn1ccc([N+](=O)[O-])n1)C(=O)OC
InChIInChI=1S/C12H18N4O5/c1-4-6-12(2,11(18)21-3)13-10(17)8-15-7-5-9(14-15)16(19)20/h5,7H,4,6,8H2,1-3H3,(H,13,17)
InChIKeyRBEUOQOLRUIWRJ-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.64
Rot. Bonds7

About methyl 2-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoate

methyl 2-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoate (PubChem CID 61061004) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is methyl 2-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoate
PubChem CID61061004
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Namemethyl 2-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoate
SMILESCCCC(C)(NC(=O)Cn1ccc([N+](=O)[O-])n1)C(=O)OC
InChIInChI=1S/C12H18N4O5/c1-4-6-12(2,11(18)21-3)13-10(17)8-15-7-5-9(14-15)16(19)20/h5,7H,4,6,8H2,1-3H3,(H,13,17)
InChIKeyRBEUOQOLRUIWRJ-UHFFFAOYSA-N
XLogP0.64
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.64
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoate?
The IUPAC name of methyl 2-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoate (CID 61061004) is methyl 2-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoate.
What is the SMILES notation for methyl 2-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoate?
The canonical SMILES for methyl 2-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoate is CCCC(C)(NC(=O)Cn1ccc([N+](=O)[O-])n1)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoate?
The InChIKey is RBEUOQOLRUIWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-4-6-12(2,11(18)21-3)13-10(17)8-15-7-5-9(14-15)16(19)20/h5,7H,4,6,8H2,1-3H3,(H,13,17).
What are the key properties of methyl 2-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoate?
methyl 2-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoate has a molecular weight of 298.30 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoate is sourced from PubChem (CID 61061004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).