2-[2-[4-(3,5-ditert-butylpyrazol-1-yl)anilino]-2-oxoethoxy]acetic acid

C21H29N3O4 — CID 2741760

IUPAC2-[2-[4-(3,5-ditert-butylpyrazol-1-yl)anilino]-2-oxoethoxy]acetic acid
SMILESCC(C)(C)c1cc(C(C)(C)C)n(-c2ccc(NC(=O)COCC(=O)O)cc2)n1
InChIInChI=1S/C21H29N3O4/c1-20(2,3)16-11-17(21(4,5)6)24(23-16)15-9-7-14(8-10-15)22-18(25)12-28-13-19(26)27/h7-11H,12-13H2,1-6H3,(H,22,25)(H,26,27)
InChIKeyVQBXTJLHOVZCPX-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.51
Rot. Bonds6

About 2-[2-[4-(3,5-ditert-butylpyrazol-1-yl)anilino]-2-oxoethoxy]acetic acid

2-[2-[4-(3,5-ditert-butylpyrazol-1-yl)anilino]-2-oxoethoxy]acetic acid (PubChem CID 2741760) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[2-[4-(3,5-ditert-butylpyrazol-1-yl)anilino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(3,5-ditert-butylpyrazol-1-yl)anilino]-2-oxoethoxy]acetic acid
PubChem CID2741760
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name2-[2-[4-(3,5-ditert-butylpyrazol-1-yl)anilino]-2-oxoethoxy]acetic acid
SMILESCC(C)(C)c1cc(C(C)(C)C)n(-c2ccc(NC(=O)COCC(=O)O)cc2)n1
InChIInChI=1S/C21H29N3O4/c1-20(2,3)16-11-17(21(4,5)6)24(23-16)15-9-7-14(8-10-15)22-18(25)12-28-13-19(26)27/h7-11H,12-13H2,1-6H3,(H,22,25)(H,26,27)
InChIKeyVQBXTJLHOVZCPX-UHFFFAOYSA-N
XLogP3.51
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,5-ditert-butylpyrazol-1-yl)anilino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[4-(3,5-ditert-butylpyrazol-1-yl)anilino]-2-oxoethoxy]acetic acid (CID 2741760) is 2-[2-[4-(3,5-ditert-butylpyrazol-1-yl)anilino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-(3,5-ditert-butylpyrazol-1-yl)anilino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-(3,5-ditert-butylpyrazol-1-yl)anilino]-2-oxoethoxy]acetic acid is CC(C)(C)c1cc(C(C)(C)C)n(-c2ccc(NC(=O)COCC(=O)O)cc2)n1.
What is the InChIKey of 2-[2-[4-(3,5-ditert-butylpyrazol-1-yl)anilino]-2-oxoethoxy]acetic acid?
The InChIKey is VQBXTJLHOVZCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-20(2,3)16-11-17(21(4,5)6)24(23-16)15-9-7-14(8-10-15)22-18(25)12-28-13-19(26)27/h7-11H,12-13H2,1-6H3,(H,22,25)(H,26,27).
What are the key properties of 2-[2-[4-(3,5-ditert-butylpyrazol-1-yl)anilino]-2-oxoethoxy]acetic acid?
2-[2-[4-(3,5-ditert-butylpyrazol-1-yl)anilino]-2-oxoethoxy]acetic acid has a molecular weight of 387.48 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3,5-ditert-butylpyrazol-1-yl)anilino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 2741760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).