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

C11H18N4O4 — CID 66013959

IUPAC2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butanoic acid
SMILESCCc1nn(C)c(NCC(CC)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O4/c1-4-7(11(16)17)6-12-10-9(15(18)19)8(5-2)13-14(10)3/h7,12H,4-6H2,1-3H3,(H,16,17)
InChIKeyIZIAJSOUBKXEMB-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.41
Rot. Bonds7

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

2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butanoic acid (PubChem CID 66013959) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butanoic acid
PubChem CID66013959
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butanoic acid
SMILESCCc1nn(C)c(NCC(CC)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O4/c1-4-7(11(16)17)6-12-10-9(15(18)19)8(5-2)13-14(10)3/h7,12H,4-6H2,1-3H3,(H,16,17)
InChIKeyIZIAJSOUBKXEMB-UHFFFAOYSA-N
XLogP1.41
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-2-hydroxypropanamide
CID 106170710
3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine
CID 83093739
3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-1,1,1-trifluoropropan-2-ol
CID 103888520
1-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445571
methyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate
CID 66015783
N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 66015633
2-ethyl-2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butan-1-ol
CID 103889030
3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-N,N-dimethylpropanamide
CID 66015582
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-(2-methoxy-2-phenylethyl)-1-methyl-4-nitropyrazol-5-amine
CID 133441187
4-methyl-5-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid
CID 82013145

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butanoic acid (CID 66013959) is 2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butanoic acid is CCc1nn(C)c(NCC(CC)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butanoic acid?
The InChIKey is IZIAJSOUBKXEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-4-7(11(16)17)6-12-10-9(15(18)19)8(5-2)13-14(10)3/h7,12H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butanoic acid?
2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butanoic acid has a molecular weight of 270.29 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butanoic acid is sourced from PubChem (CID 66013959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).