5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid

C11H18N4O4 — CID 82017057

IUPAC5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid
SMILESCc1nn(C)c(NCC(C)CCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O4/c1-7(4-5-9(16)17)6-12-11-10(15(18)19)8(2)13-14(11)3/h7,12H,4-6H2,1-3H3,(H,16,17)
InChIKeyGYFVWKYUMZMALM-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.55
Rot. Bonds7

About 5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid

5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid (PubChem CID 82017057) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid
PubChem CID82017057
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid
SMILESCc1nn(C)c(NCC(C)CCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O4/c1-7(4-5-9(16)17)6-12-11-10(15(18)19)8(2)13-14(11)3/h7,12H,4-6H2,1-3H3,(H,16,17)
InChIKeyGYFVWKYUMZMALM-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
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

4-methyl-5-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid
CID 82013145
1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol
CID 115644085
1-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913295
1,3-dimethyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-4-nitropyrazol-5-amine
CID 62992662
3-methyl-4-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butanoic acid
CID 81065258
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol
CID 133477133
1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 60500157
4-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]pentanoic acid
CID 66012323
4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid
CID 114285534
1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 43533042
1,3-dimethyl-N-[(2R)-2-morpholin-4-ylpropyl]-4-nitropyrazol-5-amine
CID 94190299
3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 43554268

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid?
The IUPAC name of 5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid (CID 82017057) is 5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for 5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid is Cc1nn(C)c(NCC(C)CCC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid?
The InChIKey is GYFVWKYUMZMALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-7(4-5-9(16)17)6-12-11-10(15(18)19)8(2)13-14(11)3/h7,12H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid?
5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid has a molecular weight of 270.29 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 82017057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).