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

C10H16N4O4 — CID 66015783

IUPACmethyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate
SMILESCCc1nn(C)c(NCCC(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N4O4/c1-4-7-9(14(16)17)10(13(2)12-7)11-6-5-8(15)18-3/h11H,4-6H2,1-3H3
InChIKeyLCYVRLPQGIBYRW-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.87
Rot. Bonds6

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

methyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate (PubChem CID 66015783) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is methyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate
PubChem CID66015783
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Namemethyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate
SMILESCCc1nn(C)c(NCCC(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N4O4/c1-4-7-9(14(16)17)10(13(2)12-7)11-6-5-8(15)18-3/h11H,4-6H2,1-3H3
InChIKeyLCYVRLPQGIBYRW-UHFFFAOYSA-N
XLogP0.87
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.87
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

3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-N,N-dimethylpropanamide
CID 66015582
N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 66015633
N-ethyl-N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66015428
3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine
CID 66015007
3-ethyl-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133445796
2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butanoic acid
CID 66013959
3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-hydroxypropanamide
CID 106170710
4-[2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol
CID 66015387
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659
2-ethyl-2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butan-1-ol
CID 103889030
3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine
CID 83093739
ethyl 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate
CID 66014588

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate?
The IUPAC name of methyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate (CID 66015783) is methyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate is CCc1nn(C)c(NCCC(=O)OC)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate?
The InChIKey is LCYVRLPQGIBYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-4-7-9(14(16)17)10(13(2)12-7)11-6-5-8(15)18-3/h11H,4-6H2,1-3H3.
What are the key properties of methyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate?
methyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate has a molecular weight of 256.26 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate is sourced from PubChem (CID 66015783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).