2-methyl-2-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoic acid

C12H14N6O5 — CID 120697013

IUPAC2-methyl-2-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)Cn2cc([N+](=O)[O-])cn2)cn1
InChIInChI=1S/C12H14N6O5/c1-12(2,11(20)21)17-5-8(3-14-17)15-10(19)7-16-6-9(4-13-16)18(22)23/h3-6H,7H2,1-2H3,(H,15,19)(H,20,21)
InChIKeyHBLIOJWNTLAXCU-UHFFFAOYSA-N
MW322.28 g/mol
LogP0.45
Rot. Bonds6

About 2-methyl-2-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoic acid

2-methyl-2-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoic acid (PubChem CID 120697013) has the molecular formula C12H14N6O5 and a molecular weight of 322.28 g/mol. Its IUPAC name is 2-methyl-2-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoic acid
PubChem CID120697013
Molecular FormulaC12H14N6O5
Molecular Weight322.28 g/mol
Exact Mass322.10
IUPAC Name2-methyl-2-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)Cn2cc([N+](=O)[O-])cn2)cn1
InChIInChI=1S/C12H14N6O5/c1-12(2,11(20)21)17-5-8(3-14-17)15-10(19)7-16-6-9(4-13-16)18(22)23/h3-6H,7H2,1-2H3,(H,15,19)(H,20,21)
InChIKeyHBLIOJWNTLAXCU-UHFFFAOYSA-N
XLogP0.45
TPSA145.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120697796
N-(4-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19579263
1-methyl-N-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]pyrazole-3-carboxamide
CID 19516097
N-(5-hydroxy-2,2-dimethylpentyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 103899727
N-[(2-methylpropan-2-yl)oxy]-2-(4-nitropyrazol-1-yl)acetamide
CID 82726511
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyridine-2-carboxylic acid
CID 63649872
N-butyl-2-(4-nitropyrazol-1-yl)acetamide
CID 4599533
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19340579
N-(2-hydroxy-2-methylbutyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 65110193
6-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyridine-2-carboxylic acid
CID 63642913
N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515965

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoic acid (CID 120697013) is 2-methyl-2-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoic acid is CC(C)(C(=O)O)n1cc(NC(=O)Cn2cc([N+](=O)[O-])cn2)cn1.
What is the InChIKey of 2-methyl-2-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoic acid?
The InChIKey is HBLIOJWNTLAXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O5/c1-12(2,11(20)21)17-5-8(3-14-17)15-10(19)7-16-6-9(4-13-16)18(22)23/h3-6H,7H2,1-2H3,(H,15,19)(H,20,21).
What are the key properties of 2-methyl-2-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoic acid has a molecular weight of 322.28 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 120697013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).