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

C30H39N3O3 — CID 157470474

IUPAC3-(5-tert-butyl-2-hydroxyphenyl)-4-[1-methyl-5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-3-yl]butanoic acid
SMILESCn1nc(CC(CC(=O)O)c2cc(C(C)(C)C)ccc2O)cc1CCCc1ccc2c(n1)CCCC2
InChIInChI=1S/C30H39N3O3/c1-30(2,3)22-13-15-28(34)26(18-22)21(17-29(35)36)16-24-19-25(33(4)32-24)10-7-9-23-14-12-20-8-5-6-11-27(20)31-23/h12-15,18-19,21,34H,5-11,16-17H2,1-4H3,(H,35,36)
InChIKeyKSYAXJHNBFBRKC-UHFFFAOYSA-N
MW489.66 g/mol
LogP5.67
Rot. Bonds9

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

3-(5-tert-butyl-2-hydroxyphenyl)-4-[1-methyl-5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-3-yl]butanoic acid (PubChem CID 157470474) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-hydroxyphenyl)-4-[1-methyl-5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-3-yl]butanoic acid.

Molecular Properties

Compound Name3-(5-tert-butyl-2-hydroxyphenyl)-4-[1-methyl-5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-3-yl]butanoic acid
PubChem CID157470474
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Name3-(5-tert-butyl-2-hydroxyphenyl)-4-[1-methyl-5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-3-yl]butanoic acid
SMILESCn1nc(CC(CC(=O)O)c2cc(C(C)(C)C)ccc2O)cc1CCCc1ccc2c(n1)CCCC2
InChIInChI=1S/C30H39N3O3/c1-30(2,3)22-13-15-28(34)26(18-22)21(17-29(35)36)16-24-19-25(33(4)32-24)10-7-9-23-14-12-20-8-5-6-11-27(20)31-23/h12-15,18-19,21,34H,5-11,16-17H2,1-4H3,(H,35,36)
InChIKeyKSYAXJHNBFBRKC-UHFFFAOYSA-N
XLogP5.67
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2-hydroxyphenyl)-4-[1-methyl-5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-3-yl]butanoic acid?
The IUPAC name of 3-(5-tert-butyl-2-hydroxyphenyl)-4-[1-methyl-5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-3-yl]butanoic acid (CID 157470474) is 3-(5-tert-butyl-2-hydroxyphenyl)-4-[1-methyl-5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-3-yl]butanoic acid.
What is the SMILES notation for 3-(5-tert-butyl-2-hydroxyphenyl)-4-[1-methyl-5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-3-yl]butanoic acid?
The canonical SMILES for 3-(5-tert-butyl-2-hydroxyphenyl)-4-[1-methyl-5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-3-yl]butanoic acid is Cn1nc(CC(CC(=O)O)c2cc(C(C)(C)C)ccc2O)cc1CCCc1ccc2c(n1)CCCC2.
What is the InChIKey of 3-(5-tert-butyl-2-hydroxyphenyl)-4-[1-methyl-5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-3-yl]butanoic acid?
The InChIKey is KSYAXJHNBFBRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-30(2,3)22-13-15-28(34)26(18-22)21(17-29(35)36)16-24-19-25(33(4)32-24)10-7-9-23-14-12-20-8-5-6-11-27(20)31-23/h12-15,18-19,21,34H,5-11,16-17H2,1-4H3,(H,35,36).
What are the key properties of 3-(5-tert-butyl-2-hydroxyphenyl)-4-[1-methyl-5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-3-yl]butanoic acid?
3-(5-tert-butyl-2-hydroxyphenyl)-4-[1-methyl-5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-3-yl]butanoic acid has a molecular weight of 489.66 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-2-hydroxyphenyl)-4-[1-methyl-5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 157470474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).