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

C12H20N4O4 — CID 66016278

IUPAC2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]acetic acid
SMILESCCCc1nn(C)c(N(CC(=O)O)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4/c1-5-6-9-11(16(19)20)12(14(4)13-9)15(8(2)3)7-10(17)18/h8H,5-7H2,1-4H3,(H,17,18)
InChIKeyNEKWJTMBOYPMRN-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.58
Rot. Bonds7

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

2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]acetic acid (PubChem CID 66016278) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]acetic acid
PubChem CID66016278
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]acetic acid
SMILESCCCc1nn(C)c(N(CC(=O)O)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4/c1-5-6-9-11(16(19)20)12(14(4)13-9)15(8(2)3)7-10(17)18/h8H,5-7H2,1-4H3,(H,17,18)
InChIKeyNEKWJTMBOYPMRN-UHFFFAOYSA-N
XLogP1.58
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.58
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]acetic acid (CID 66016278) is 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]acetic acid is CCCc1nn(C)c(N(CC(=O)O)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]acetic acid?
The InChIKey is NEKWJTMBOYPMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-5-6-9-11(16(19)20)12(14(4)13-9)15(8(2)3)7-10(17)18/h8H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]acetic acid?
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]acetic acid has a molecular weight of 284.32 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]acetic acid is sourced from PubChem (CID 66016278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).