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

C10H16N4O4 — CID 66029632

IUPAC2-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetic acid
SMILESCc1nn(C(C)C)c(N(C)CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N4O4/c1-6(2)13-10(12(4)5-8(15)16)9(14(17)18)7(3)11-13/h6H,5H2,1-4H3,(H,15,16)
InChIKeyDVHVZYLUAQDAPE-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.20
Rot. Bonds5

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

2-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetic acid (PubChem CID 66029632) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetic acid
PubChem CID66029632
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name2-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetic acid
SMILESCc1nn(C(C)C)c(N(C)CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N4O4/c1-6(2)13-10(12(4)5-8(15)16)9(14(17)18)7(3)11-13/h6H,5H2,1-4H3,(H,15,16)
InChIKeyDVHVZYLUAQDAPE-UHFFFAOYSA-N
XLogP1.20
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.20
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-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanoic acid
CID 66028282
2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanenitrile
CID 66027898
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-propan-2-ylamino]acetic acid
CID 60828547
5-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]hexanoic acid
CID 82847725
ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate
CID 135265179
3-methyl-4-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butanoic acid
CID 81065258
N,1,3-trimethyl-N-(2-methylpropyl)-4-nitropyrazol-5-amine
CID 133276802
3-[cyclobutyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propan-1-ol
CID 102868572
2-[cyclopropyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid
CID 54945668
3-[ethyl-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]butanoic acid
CID 66012570
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598
3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid
CID 66027318

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetic acid?
The IUPAC name of 2-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetic acid (CID 66029632) is 2-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetic acid.
What is the SMILES notation for 2-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetic acid?
The canonical SMILES for 2-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetic acid is Cc1nn(C(C)C)c(N(C)CC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetic acid?
The InChIKey is DVHVZYLUAQDAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-6(2)13-10(12(4)5-8(15)16)9(14(17)18)7(3)11-13/h6H,5H2,1-4H3,(H,15,16).
What are the key properties of 2-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetic acid?
2-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetic acid has a molecular weight of 256.26 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetic acid is sourced from PubChem (CID 66029632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).