3-(3-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid

C29H37N3O3 — CID 147011655

IUPAC3-(3-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
SMILESCn1nc(CC(CC(=O)O)c2cccc(C(C)(C)C)c2)cc1OCCc1ccc2c(n1)CCCC2
InChIInChI=1S/C29H37N3O3/c1-29(2,3)23-10-7-9-21(16-23)22(18-28(33)34)17-25-19-27(32(4)31-25)35-15-14-24-13-12-20-8-5-6-11-26(20)30-24/h7,9-10,12-13,16,19,22H,5-6,8,11,14-15,17-18H2,1-4H3,(H,33,34)
InChIKeyATZCQUFXUASHKL-UHFFFAOYSA-N
MW475.63 g/mol
LogP5.41
Rot. Bonds9

About 3-(3-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid

3-(3-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (PubChem CID 147011655) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is 3-(3-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid.

Molecular Properties

Compound Name3-(3-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
PubChem CID147011655
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Name3-(3-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
SMILESCn1nc(CC(CC(=O)O)c2cccc(C(C)(C)C)c2)cc1OCCc1ccc2c(n1)CCCC2
InChIInChI=1S/C29H37N3O3/c1-29(2,3)23-10-7-9-21(16-23)22(18-28(33)34)17-25-19-27(32(4)31-25)35-15-14-24-13-12-20-8-5-6-11-26(20)30-24/h7,9-10,12-13,16,19,22H,5-6,8,11,14-15,17-18H2,1-4H3,(H,33,34)
InChIKeyATZCQUFXUASHKL-UHFFFAOYSA-N
XLogP5.41
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?
The IUPAC name of 3-(3-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (CID 147011655) is 3-(3-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid.
What is the SMILES notation for 3-(3-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?
The canonical SMILES for 3-(3-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is Cn1nc(CC(CC(=O)O)c2cccc(C(C)(C)C)c2)cc1OCCc1ccc2c(n1)CCCC2.
What is the InChIKey of 3-(3-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?
The InChIKey is ATZCQUFXUASHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-29(2,3)23-10-7-9-21(16-23)22(18-28(33)34)17-25-19-27(32(4)31-25)35-15-14-24-13-12-20-8-5-6-11-26(20)30-24/h7,9-10,12-13,16,19,22H,5-6,8,11,14-15,17-18H2,1-4H3,(H,33,34).
What are the key properties of 3-(3-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?
3-(3-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid has a molecular weight of 475.63 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 147011655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).