5-[3-(dimethylamino)propyl-methylamino]-1,3-dimethylpyrazole-4-carboxylic acid

C12H22N4O2 — CID 63695254

IUPAC5-[3-(dimethylamino)propyl-methylamino]-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(N(C)CCCN(C)C)c1C(=O)O
InChIInChI=1S/C12H22N4O2/c1-9-10(12(17)18)11(16(5)13-9)15(4)8-6-7-14(2)3/h6-8H2,1-5H3,(H,17,18)
InChIKeyQYSKXLJYABEZDF-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.81
Rot. Bonds6

About 5-[3-(dimethylamino)propyl-methylamino]-1,3-dimethylpyrazole-4-carboxylic acid

5-[3-(dimethylamino)propyl-methylamino]-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 63695254) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propyl-methylamino]-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-(dimethylamino)propyl-methylamino]-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID63695254
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name5-[3-(dimethylamino)propyl-methylamino]-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(N(C)CCCN(C)C)c1C(=O)O
InChIInChI=1S/C12H22N4O2/c1-9-10(12(17)18)11(16(5)13-9)15(4)8-6-7-14(2)3/h6-8H2,1-5H3,(H,17,18)
InChIKeyQYSKXLJYABEZDF-UHFFFAOYSA-N
XLogP0.81
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)propyl-methylamino]-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[3-(dimethylamino)propyl-methylamino]-1,3-dimethylpyrazole-4-carboxylic acid (CID 63695254) is 5-[3-(dimethylamino)propyl-methylamino]-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-(dimethylamino)propyl-methylamino]-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[3-(dimethylamino)propyl-methylamino]-1,3-dimethylpyrazole-4-carboxylic acid is Cc1nn(C)c(N(C)CCCN(C)C)c1C(=O)O.
What is the InChIKey of 5-[3-(dimethylamino)propyl-methylamino]-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is QYSKXLJYABEZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-9-10(12(17)18)11(16(5)13-9)15(4)8-6-7-14(2)3/h6-8H2,1-5H3,(H,17,18).
What are the key properties of 5-[3-(dimethylamino)propyl-methylamino]-1,3-dimethylpyrazole-4-carboxylic acid?
5-[3-(dimethylamino)propyl-methylamino]-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propyl-methylamino]-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 63695254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).