3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid

C13H22N4O4 — CID 66027318

IUPAC3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid
SMILESCc1nn(C(C)C)c(NCC(C(=O)O)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O4/c1-7(2)10(13(18)19)6-14-12-11(17(20)21)9(5)15-16(12)8(3)4/h7-8,10,14H,6H2,1-5H3,(H,18,19)
InChIKeyNCBKTCMKTKLZEJ-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.45
Rot. Bonds7

About 3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid

3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid (PubChem CID 66027318) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid
PubChem CID66027318
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid
SMILESCc1nn(C(C)C)c(NCC(C(=O)O)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O4/c1-7(2)10(13(18)19)6-14-12-11(17(20)21)9(5)15-16(12)8(3)4/h7-8,10,14H,6H2,1-5H3,(H,18,19)
InChIKeyNCBKTCMKTKLZEJ-UHFFFAOYSA-N
XLogP2.45
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.45
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-methyl-4-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butanoic acid
CID 81065258
N-(2,2-dimethylpropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029461
N-(2-methoxypropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 102698892
methyl 2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetate
CID 66030027
N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 103462618
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598
N'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine
CID 66027367
3-methyl-4-nitro-1-propan-2-yl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrazol-5-amine
CID 79359954
3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
CID 66012374
N',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine
CID 66028097
2-ethyl-2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butan-1-ol
CID 66028118
5-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]hexanoic acid
CID 82847725

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid (CID 66027318) is 3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid is Cc1nn(C(C)C)c(NCC(C(=O)O)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid?
The InChIKey is NCBKTCMKTKLZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-7(2)10(13(18)19)6-14-12-11(17(20)21)9(5)15-16(12)8(3)4/h7-8,10,14H,6H2,1-5H3,(H,18,19).
What are the key properties of 3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid?
3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid is sourced from PubChem (CID 66027318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).