2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]-2-methylpropanoic acid

C11H18N4O4 — CID 66015351

IUPAC2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]-2-methylpropanoic acid
SMILESCCc1nn(C)c(N(C)C(C)(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O4/c1-6-7-8(15(18)19)9(14(5)12-7)13(4)11(2,3)10(16)17/h6H2,1-5H3,(H,16,17)
InChIKeyKJKDZFFWNCBGCM-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.19
Rot. Bonds5

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

2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]-2-methylpropanoic acid (PubChem CID 66015351) 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)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]-2-methylpropanoic acid
PubChem CID66015351
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]-2-methylpropanoic acid
SMILESCCc1nn(C)c(N(C)C(C)(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O4/c1-6-7-8(15(18)19)9(14(5)12-7)13(4)11(2,3)10(16)17/h6H2,1-5H3,(H,16,17)
InChIKeyKJKDZFFWNCBGCM-UHFFFAOYSA-N
XLogP1.19
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.19
H-Bond Donors ≤ 51
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

2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
CID 66015352
3-ethyl-N,N,1-trimethyl-4-nitropyrazol-5-amine
CID 130557668
2-[carboxymethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]acetic acid
CID 66015955
2-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
CID 81229237
2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethanol
CID 66013849
N-cyclohexyl-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine
CID 133423374
4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]cyclohexan-1-one
CID 79120535
2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484493
N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79665850
3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-N,N-dimethylpropanamide
CID 66015582
3-ethyl-1,5-dimethyl-4-nitropyrazole
CID 89037224
4-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-1-N,4-N-dimethylcyclohexane-1,4-diamine
CID 79118877

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]-2-methylpropanoic acid (CID 66015351) is 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]-2-methylpropanoic acid is CCc1nn(C)c(N(C)C(C)(C)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]-2-methylpropanoic acid?
The InChIKey is KJKDZFFWNCBGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-6-7-8(15(18)19)9(14(5)12-7)13(4)11(2,3)10(16)17/h6H2,1-5H3,(H,16,17).
What are the key properties of 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]-2-methylpropanoic acid?
2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]-2-methylpropanoic acid has a molecular weight of 270.29 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 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)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 66015351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).