2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid

C22H33N3O2 — CID 122128877

IUPAC2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1cn(-c2ccc(C)cc2)nc1C(C)(C)C)C(=O)O
InChIInChI=1S/C22H33N3O2/c1-7-22(8-2,20(26)27)15-23-13-17-14-25(24-19(17)21(4,5)6)18-11-9-16(3)10-12-18/h9-12,14,23H,7-8,13,15H2,1-6H3,(H,26,27)
InChIKeyZEJINFHQYWDSKZ-UHFFFAOYSA-N
MW371.53 g/mol
LogP4.46
Rot. Bonds8

About 2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid

2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid (PubChem CID 122128877) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid
PubChem CID122128877
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1cn(-c2ccc(C)cc2)nc1C(C)(C)C)C(=O)O
InChIInChI=1S/C22H33N3O2/c1-7-22(8-2,20(26)27)15-23-13-17-14-25(24-19(17)21(4,5)6)18-11-9-16(3)10-12-18/h9-12,14,23H,7-8,13,15H2,1-6H3,(H,26,27)
InChIKeyZEJINFHQYWDSKZ-UHFFFAOYSA-N
XLogP4.46
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid (CID 122128877) is 2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNCc1cn(-c2ccc(C)cc2)nc1C(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is ZEJINFHQYWDSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-7-22(8-2,20(26)27)15-23-13-17-14-25(24-19(17)21(4,5)6)18-11-9-16(3)10-12-18/h9-12,14,23H,7-8,13,15H2,1-6H3,(H,26,27).
What are the key properties of 2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid?
2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 371.53 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 122128877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).