5-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid

C13H23N5O2 — CID 63897507

IUPAC5-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(NCC2CN(C)CCN2C)c1C(=O)O
InChIInChI=1S/C13H23N5O2/c1-9-11(13(19)20)12(18(4)15-9)14-7-10-8-16(2)5-6-17(10)3/h10,14H,5-8H2,1-4H3,(H,19,20)
InChIKeyYYGHIWBFKUIRDO-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.08
Rot. Bonds4

About 5-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid

5-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 63897507) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID63897507
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name5-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(NCC2CN(C)CCN2C)c1C(=O)O
InChIInChI=1S/C13H23N5O2/c1-9-11(13(19)20)12(18(4)15-9)14-7-10-8-16(2)5-6-17(10)3/h10,14H,5-8H2,1-4H3,(H,19,20)
InChIKeyYYGHIWBFKUIRDO-UHFFFAOYSA-N
XLogP0.08
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid (CID 63897507) is 5-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid is Cc1nn(C)c(NCC2CN(C)CCN2C)c1C(=O)O.
What is the InChIKey of 5-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is YYGHIWBFKUIRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-9-11(13(19)20)12(18(4)15-9)14-7-10-8-16(2)5-6-17(10)3/h10,14H,5-8H2,1-4H3,(H,19,20).
What are the key properties of 5-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid?
5-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 63897507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).