3,5-dimethyl-1-(2-piperazin-1-ylethyl)pyrazole-4-carboxylic acid

C12H20N4O2 — CID 82513910

IUPAC3,5-dimethyl-1-(2-piperazin-1-ylethyl)pyrazole-4-carboxylic acid
SMILESCc1nn(CCN2CCNCC2)c(C)c1C(=O)O
InChIInChI=1S/C12H20N4O2/c1-9-11(12(17)18)10(2)16(14-9)8-7-15-5-3-13-4-6-15/h13H,3-8H2,1-2H3,(H,17,18)
InChIKeyOBHZWEWRIJNMQG-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.10
Rot. Bonds4

About 3,5-dimethyl-1-(2-piperazin-1-ylethyl)pyrazole-4-carboxylic acid

3,5-dimethyl-1-(2-piperazin-1-ylethyl)pyrazole-4-carboxylic acid (PubChem CID 82513910) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 3,5-dimethyl-1-(2-piperazin-1-ylethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-(2-piperazin-1-ylethyl)pyrazole-4-carboxylic acid
PubChem CID82513910
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name3,5-dimethyl-1-(2-piperazin-1-ylethyl)pyrazole-4-carboxylic acid
SMILESCc1nn(CCN2CCNCC2)c(C)c1C(=O)O
InChIInChI=1S/C12H20N4O2/c1-9-11(12(17)18)10(2)16(14-9)8-7-15-5-3-13-4-6-15/h13H,3-8H2,1-2H3,(H,17,18)
InChIKeyOBHZWEWRIJNMQG-UHFFFAOYSA-N
XLogP0.10
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(2-piperazin-1-ylethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-(2-piperazin-1-ylethyl)pyrazole-4-carboxylic acid (CID 82513910) is 3,5-dimethyl-1-(2-piperazin-1-ylethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-(2-piperazin-1-ylethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-(2-piperazin-1-ylethyl)pyrazole-4-carboxylic acid is Cc1nn(CCN2CCNCC2)c(C)c1C(=O)O.
What is the InChIKey of 3,5-dimethyl-1-(2-piperazin-1-ylethyl)pyrazole-4-carboxylic acid?
The InChIKey is OBHZWEWRIJNMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-9-11(12(17)18)10(2)16(14-9)8-7-15-5-3-13-4-6-15/h13H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 3,5-dimethyl-1-(2-piperazin-1-ylethyl)pyrazole-4-carboxylic acid?
3,5-dimethyl-1-(2-piperazin-1-ylethyl)pyrazole-4-carboxylic acid has a molecular weight of 252.32 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(2-piperazin-1-ylethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 82513910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).