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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Related Compounds

CID 89471418
CID 89471418
CID 89471420
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CID 23174530
CID 23174530
CID 174529609
CID 174529609
CID 175540420
CID 175540420
CID 176266900
CID 176266900
CID 176266912
CID 176266912
CID 176266922
CID 176266922
CID 176266946
CID 176266946
CID 176266996
CID 176266996
CID 23174529
CID 23174529
CID 79779420
CID 79779420

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).