2-[2,6-ditert-butyl-4-[(1-propylpyrazol-3-yl)amino]phenyl]acetic acid

C22H33N3O2 — CID 54255806

IUPAC2-[2,6-ditert-butyl-4-[(1-propylpyrazol-3-yl)amino]phenyl]acetic acid
SMILESCCCn1ccc(Nc2cc(C(C)(C)C)c(CC(=O)O)c(C(C)(C)C)c2)n1
InChIInChI=1S/C22H33N3O2/c1-8-10-25-11-9-19(24-25)23-15-12-17(21(2,3)4)16(14-20(26)27)18(13-15)22(5,6)7/h9,11-13H,8,10,14H2,1-7H3,(H,23,24)(H,26,27)
InChIKeyQZZBMRXQEGSWOU-UHFFFAOYSA-N
MW371.53 g/mol
LogP5.26
Rot. Bonds6

About 2-[2,6-ditert-butyl-4-[(1-propylpyrazol-3-yl)amino]phenyl]acetic acid

2-[2,6-ditert-butyl-4-[(1-propylpyrazol-3-yl)amino]phenyl]acetic acid (PubChem CID 54255806) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 2-[2,6-ditert-butyl-4-[(1-propylpyrazol-3-yl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2,6-ditert-butyl-4-[(1-propylpyrazol-3-yl)amino]phenyl]acetic acid
PubChem CID54255806
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name2-[2,6-ditert-butyl-4-[(1-propylpyrazol-3-yl)amino]phenyl]acetic acid
SMILESCCCn1ccc(Nc2cc(C(C)(C)C)c(CC(=O)O)c(C(C)(C)C)c2)n1
InChIInChI=1S/C22H33N3O2/c1-8-10-25-11-9-19(24-25)23-15-12-17(21(2,3)4)16(14-20(26)27)18(13-15)22(5,6)7/h9,11-13H,8,10,14H2,1-7H3,(H,23,24)(H,26,27)
InChIKeyQZZBMRXQEGSWOU-UHFFFAOYSA-N
XLogP5.26
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.53
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-ditert-butyl-4-[(1-propylpyrazol-3-yl)amino]phenyl]acetic acid?
The IUPAC name of 2-[2,6-ditert-butyl-4-[(1-propylpyrazol-3-yl)amino]phenyl]acetic acid (CID 54255806) is 2-[2,6-ditert-butyl-4-[(1-propylpyrazol-3-yl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2,6-ditert-butyl-4-[(1-propylpyrazol-3-yl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[2,6-ditert-butyl-4-[(1-propylpyrazol-3-yl)amino]phenyl]acetic acid is CCCn1ccc(Nc2cc(C(C)(C)C)c(CC(=O)O)c(C(C)(C)C)c2)n1.
What is the InChIKey of 2-[2,6-ditert-butyl-4-[(1-propylpyrazol-3-yl)amino]phenyl]acetic acid?
The InChIKey is QZZBMRXQEGSWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-8-10-25-11-9-19(24-25)23-15-12-17(21(2,3)4)16(14-20(26)27)18(13-15)22(5,6)7/h9,11-13H,8,10,14H2,1-7H3,(H,23,24)(H,26,27).
What are the key properties of 2-[2,6-ditert-butyl-4-[(1-propylpyrazol-3-yl)amino]phenyl]acetic acid?
2-[2,6-ditert-butyl-4-[(1-propylpyrazol-3-yl)amino]phenyl]acetic acid has a molecular weight of 371.53 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-ditert-butyl-4-[(1-propylpyrazol-3-yl)amino]phenyl]acetic acid is sourced from PubChem (CID 54255806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).