3-tert-butyl-1-[2-(dimethylamino)ethyl]pyrazole-5-carboxylic acid

C12H21N3O2 — CID 66729253

IUPAC3-tert-butyl-1-[2-(dimethylamino)ethyl]pyrazole-5-carboxylic acid
SMILESCN(C)CCn1nc(C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C12H21N3O2/c1-12(2,3)10-8-9(11(16)17)15(13-10)7-6-14(4)5/h8H,6-7H2,1-5H3,(H,16,17)
InChIKeySZGLHTDLKGZPHB-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.44
Rot. Bonds4

About 3-tert-butyl-1-[2-(dimethylamino)ethyl]pyrazole-5-carboxylic acid

3-tert-butyl-1-[2-(dimethylamino)ethyl]pyrazole-5-carboxylic acid (PubChem CID 66729253) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-(dimethylamino)ethyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-[2-(dimethylamino)ethyl]pyrazole-5-carboxylic acid
PubChem CID66729253
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3-tert-butyl-1-[2-(dimethylamino)ethyl]pyrazole-5-carboxylic acid
SMILESCN(C)CCn1nc(C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C12H21N3O2/c1-12(2,3)10-8-9(11(16)17)15(13-10)7-6-14(4)5/h8H,6-7H2,1-5H3,(H,16,17)
InChIKeySZGLHTDLKGZPHB-UHFFFAOYSA-N
XLogP1.44
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-(dimethylamino)ethyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-[2-(dimethylamino)ethyl]pyrazole-5-carboxylic acid (CID 66729253) is 3-tert-butyl-1-[2-(dimethylamino)ethyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-[2-(dimethylamino)ethyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-[2-(dimethylamino)ethyl]pyrazole-5-carboxylic acid is CN(C)CCn1nc(C(C)(C)C)cc1C(=O)O.
What is the InChIKey of 3-tert-butyl-1-[2-(dimethylamino)ethyl]pyrazole-5-carboxylic acid?
The InChIKey is SZGLHTDLKGZPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-12(2,3)10-8-9(11(16)17)15(13-10)7-6-14(4)5/h8H,6-7H2,1-5H3,(H,16,17).
What are the key properties of 3-tert-butyl-1-[2-(dimethylamino)ethyl]pyrazole-5-carboxylic acid?
3-tert-butyl-1-[2-(dimethylamino)ethyl]pyrazole-5-carboxylic acid has a molecular weight of 239.32 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[2-(dimethylamino)ethyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 66729253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).