2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-prop-2-ynylamino]acetic acid

C12H14N4O5 — CID 79272126

IUPAC2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H14N4O5/c1-4-5-14(7-11(18)19)10(17)6-15-9(3)12(16(20)21)8(2)13-15/h1H,5-7H2,2-3H3,(H,18,19)
InChIKeyUFXIYVHYBDVCJH-UHFFFAOYSA-N
MW294.27 g/mol
LogP-0.05
Rot. Bonds6

About 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-prop-2-ynylamino]acetic acid

2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-prop-2-ynylamino]acetic acid (PubChem CID 79272126) has the molecular formula C12H14N4O5 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-prop-2-ynylamino]acetic acid
PubChem CID79272126
Molecular FormulaC12H14N4O5
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC Name2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H14N4O5/c1-4-5-14(7-11(18)19)10(17)6-15-9(3)12(16(20)21)8(2)13-15/h1H,5-7H2,2-3H3,(H,18,19)
InChIKeyUFXIYVHYBDVCJH-UHFFFAOYSA-N
XLogP-0.05
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 5-0.05
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxyethyl)-N-propylacetamide
CID 60655946
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide
CID 115902165
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
1-(azocan-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 40753587
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 112548180
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79382443
methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetate
CID 78877767
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N,N-bis(thiophen-2-ylmethyl)acetamide
CID 31838096
3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-ethylamino]propanoic acid
CID 119191397
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8852227
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 106671484

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-prop-2-ynylamino]acetic acid (CID 79272126) is 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-prop-2-ynylamino]acetic acid?
The InChIKey is UFXIYVHYBDVCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5/c1-4-5-14(7-11(18)19)10(17)6-15-9(3)12(16(20)21)8(2)13-15/h1H,5-7H2,2-3H3,(H,18,19).
What are the key properties of 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-prop-2-ynylamino]acetic acid?
2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-prop-2-ynylamino]acetic acid has a molecular weight of 294.27 g/mol, XLogP of -0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79272126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).