1-[6-[3-chloro-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid

C28H27ClN4O4 — CID 73442518

IUPAC1-[6-[3-chloro-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid
SMILESCCOc1c(C(=O)O)cnn1-c1cccc(-c2cccc(Cl)c2OCc2ccc3c(c2C)CCNC3)n1
InChIInChI=1S/C28H27ClN4O4/c1-3-36-27-22(28(34)35)15-31-33(27)25-9-5-8-24(32-25)21-6-4-7-23(29)26(21)37-16-19-11-10-18-14-30-13-12-20(18)17(19)2/h4-11,15,30H,3,12-14,16H2,1-2H3,(H,34,35)
InChIKeyOYMWUFZZQUCQNB-UHFFFAOYSA-N
MW519.00 g/mol
LogP5.22
Rot. Bonds8

About 1-[6-[3-chloro-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid

1-[6-[3-chloro-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid (PubChem CID 73442518) has the molecular formula C28H27ClN4O4 and a molecular weight of 519.00 g/mol. Its IUPAC name is 1-[6-[3-chloro-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-chloro-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid
PubChem CID73442518
Molecular FormulaC28H27ClN4O4
Molecular Weight519.00 g/mol
Exact Mass518.17
IUPAC Name1-[6-[3-chloro-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid
SMILESCCOc1c(C(=O)O)cnn1-c1cccc(-c2cccc(Cl)c2OCc2ccc3c(c2C)CCNC3)n1
InChIInChI=1S/C28H27ClN4O4/c1-3-36-27-22(28(34)35)15-31-33(27)25-9-5-8-24(32-25)21-6-4-7-23(29)26(21)37-16-19-11-10-18-14-30-13-12-20(18)17(19)2/h4-11,15,30H,3,12-14,16H2,1-2H3,(H,34,35)
InChIKeyOYMWUFZZQUCQNB-UHFFFAOYSA-N
XLogP5.22
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.00
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-chloro-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[3-chloro-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid (CID 73442518) is 1-[6-[3-chloro-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3-chloro-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[3-chloro-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid is CCOc1c(C(=O)O)cnn1-c1cccc(-c2cccc(Cl)c2OCc2ccc3c(c2C)CCNC3)n1.
What is the InChIKey of 1-[6-[3-chloro-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid?
The InChIKey is OYMWUFZZQUCQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O4/c1-3-36-27-22(28(34)35)15-31-33(27)25-9-5-8-24(32-25)21-6-4-7-23(29)26(21)37-16-19-11-10-18-14-30-13-12-20(18)17(19)2/h4-11,15,30H,3,12-14,16H2,1-2H3,(H,34,35).
What are the key properties of 1-[6-[3-chloro-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid?
1-[6-[3-chloro-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid has a molecular weight of 519.00 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-chloro-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid is sourced from PubChem (CID 73442518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).