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

C14H18N6O5 — CID 120697796

IUPAC2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)cn1
InChIInChI=1S/C14H18N6O5/c1-13(2,19-8-10(6-16-19)20(24)25)11(21)17-9-5-15-18(7-9)14(3,4)12(22)23/h5-8H,1-4H3,(H,17,21)(H,22,23)
InChIKeyBUPSLZWFYBVCPX-UHFFFAOYSA-N
MW350.34 g/mol
LogP1.18
Rot. Bonds6

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

2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid (PubChem CID 120697796) has the molecular formula C14H18N6O5 and a molecular weight of 350.34 g/mol. Its IUPAC name is 2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid
PubChem CID120697796
Molecular FormulaC14H18N6O5
Molecular Weight350.34 g/mol
Exact Mass350.13
IUPAC Name2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)cn1
InChIInChI=1S/C14H18N6O5/c1-13(2,19-8-10(6-16-19)20(24)25)11(21)17-9-5-15-18(7-9)14(3,4)12(22)23/h5-8H,1-4H3,(H,17,21)(H,22,23)
InChIKeyBUPSLZWFYBVCPX-UHFFFAOYSA-N
XLogP1.18
TPSA145.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 51.18
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-(4-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoic acid
CID 120697013
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19340579
3-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]prop-2-enoic acid
CID 91943301
2-[3-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]acetic acid
CID 119351884
(2S)-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]propanoic acid
CID 119238416
methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 124527649
2-[4-[(2-methoxy-2-phenylpropanoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696536
1-ethyl-N,N-dimethyl-4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazole-5-carboxamide
CID 19339924
(2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid
CID 119364109
2-methyl-2-[4-[[2-methyl-2-(4-methylphenyl)propanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696541
N-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 95156216
2-methyl-2-(4-nitropyrazol-1-yl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119454304

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid (CID 120697796) is 2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid is CC(C)(C(=O)O)n1cc(NC(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)cn1.
What is the InChIKey of 2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid?
The InChIKey is BUPSLZWFYBVCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O5/c1-13(2,19-8-10(6-16-19)20(24)25)11(21)17-9-5-15-18(7-9)14(3,4)12(22)23/h5-8H,1-4H3,(H,17,21)(H,22,23).
What are the key properties of 2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid has a molecular weight of 350.34 g/mol, XLogP of 1.18, 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-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 120697796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).