4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid

C11H18N4O4 — CID 114285534

IUPAC4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid
SMILESCc1nn(C)c(NCCC(C)(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O4/c1-7-8(15(18)19)9(14(4)13-7)12-6-5-11(2,3)10(16)17/h12H,5-6H2,1-4H3,(H,16,17)
InChIKeyTVYHYANIXBJSMW-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.55
Rot. Bonds6

About 4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid

4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid (PubChem CID 114285534) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid
PubChem CID114285534
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid
SMILESCc1nn(C)c(NCCC(C)(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O4/c1-7-8(15(18)19)9(14(4)13-7)12-6-5-11(2,3)10(16)17/h12H,5-6H2,1-4H3,(H,16,17)
InChIKeyTVYHYANIXBJSMW-UHFFFAOYSA-N
XLogP1.55
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
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

3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 43554268
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate
CID 83205028
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,2-diamine;hydrochloride
CID 18769501
N-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 47983891
1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol
CID 115644085
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N,N-dimethylethanesulfonamide
CID 106339133
1,3-dimethyl-4-nitro-N-(3-pyrazol-1-ylpropyl)pyrazol-5-amine
CID 115602277
5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid
CID 82017057
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine
CID 100710669
1,3-dimethyl-4-nitro-N-(2-piperidin-4-yloxyethyl)pyrazol-5-amine
CID 63870679
1,3-dimethyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrazol-5-amine
CID 107489215
N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 2807341

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid (CID 114285534) is 4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid is Cc1nn(C)c(NCCC(C)(C)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid?
The InChIKey is TVYHYANIXBJSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-7-8(15(18)19)9(14(4)13-7)12-6-5-11(2,3)10(16)17/h12H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid?
4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid has a molecular weight of 270.29 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 114285534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).