5-[(E)-1-[2-methoxyethyl(methyl)amino]propylideneamino]-1-methylpyrazole-4-carboxylic acid

C12H20N4O3 — CID 169120553

IUPAC5-[(E)-1-[2-methoxyethyl(methyl)amino]propylideneamino]-1-methylpyrazole-4-carboxylic acid
SMILESCC/C(=N\c1c(C(=O)O)cnn1C)N(C)CCOC
InChIInChI=1S/C12H20N4O3/c1-5-10(15(2)6-7-19-4)14-11-9(12(17)18)8-13-16(11)3/h8H,5-7H2,1-4H3,(H,17,18)/b14-10+
InChIKeyPYVNDSOCTVCGOL-GXDHUFHOSA-N
MW268.32 g/mol
LogP1.14
Rot. Bonds6

About 5-[(E)-1-[2-methoxyethyl(methyl)amino]propylideneamino]-1-methylpyrazole-4-carboxylic acid

5-[(E)-1-[2-methoxyethyl(methyl)amino]propylideneamino]-1-methylpyrazole-4-carboxylic acid (PubChem CID 169120553) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 5-[(E)-1-[2-methoxyethyl(methyl)amino]propylideneamino]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-1-[2-methoxyethyl(methyl)amino]propylideneamino]-1-methylpyrazole-4-carboxylic acid
PubChem CID169120553
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name5-[(E)-1-[2-methoxyethyl(methyl)amino]propylideneamino]-1-methylpyrazole-4-carboxylic acid
SMILESCC/C(=N\c1c(C(=O)O)cnn1C)N(C)CCOC
InChIInChI=1S/C12H20N4O3/c1-5-10(15(2)6-7-19-4)14-11-9(12(17)18)8-13-16(11)3/h8H,5-7H2,1-4H3,(H,17,18)/b14-10+
InChIKeyPYVNDSOCTVCGOL-GXDHUFHOSA-N
XLogP1.14
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-[2-methoxyethyl(methyl)amino]propylideneamino]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(E)-1-[2-methoxyethyl(methyl)amino]propylideneamino]-1-methylpyrazole-4-carboxylic acid (CID 169120553) is 5-[(E)-1-[2-methoxyethyl(methyl)amino]propylideneamino]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(E)-1-[2-methoxyethyl(methyl)amino]propylideneamino]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(E)-1-[2-methoxyethyl(methyl)amino]propylideneamino]-1-methylpyrazole-4-carboxylic acid is CC/C(=N\c1c(C(=O)O)cnn1C)N(C)CCOC.
What is the InChIKey of 5-[(E)-1-[2-methoxyethyl(methyl)amino]propylideneamino]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is PYVNDSOCTVCGOL-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-5-10(15(2)6-7-19-4)14-11-9(12(17)18)8-13-16(11)3/h8H,5-7H2,1-4H3,(H,17,18)/b14-10+.
What are the key properties of 5-[(E)-1-[2-methoxyethyl(methyl)amino]propylideneamino]-1-methylpyrazole-4-carboxylic acid?
5-[(E)-1-[2-methoxyethyl(methyl)amino]propylideneamino]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 268.32 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-[2-methoxyethyl(methyl)amino]propylideneamino]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 169120553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).