4-[5-butyl-1-[4-(3-chlorophenoxy)phenyl]-3-ethoxycarbonylpyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid

C39H36ClN3O6 — CID 71062266

IUPAC4-[5-butyl-1-[4-(3-chlorophenoxy)phenyl]-3-ethoxycarbonylpyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid
SMILESCCCCc1c(-c2ccc(C(=O)O)cc2C(=O)N2CCc3ccccc3C2)c(C(=O)OCC)nn1-c1ccc(Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C39H36ClN3O6/c1-3-5-13-34-35(32-19-14-26(38(45)46)22-33(32)37(44)42-21-20-25-9-6-7-10-27(25)24-42)36(39(47)48-4-2)41-43(34)29-15-17-30(18-16-29)49-31-12-8-11-28(40)23-31/h6-12,14-19,22-23H,3-5,13,20-21,24H2,1-2H3,(H,45,46)
InChIKeyRQWKCFWOWNMJKZ-UHFFFAOYSA-N
MW678.19 g/mol
LogP8.40
Rot. Bonds11

About 4-[5-butyl-1-[4-(3-chlorophenoxy)phenyl]-3-ethoxycarbonylpyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid

4-[5-butyl-1-[4-(3-chlorophenoxy)phenyl]-3-ethoxycarbonylpyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid (PubChem CID 71062266) has the molecular formula C39H36ClN3O6 and a molecular weight of 678.19 g/mol. Its IUPAC name is 4-[5-butyl-1-[4-(3-chlorophenoxy)phenyl]-3-ethoxycarbonylpyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid.

Molecular Properties

Compound Name4-[5-butyl-1-[4-(3-chlorophenoxy)phenyl]-3-ethoxycarbonylpyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid
PubChem CID71062266
Molecular FormulaC39H36ClN3O6
Molecular Weight678.19 g/mol
Exact Mass677.23
IUPAC Name4-[5-butyl-1-[4-(3-chlorophenoxy)phenyl]-3-ethoxycarbonylpyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid
SMILESCCCCc1c(-c2ccc(C(=O)O)cc2C(=O)N2CCc3ccccc3C2)c(C(=O)OCC)nn1-c1ccc(Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C39H36ClN3O6/c1-3-5-13-34-35(32-19-14-26(38(45)46)22-33(32)37(44)42-21-20-25-9-6-7-10-27(25)24-42)36(39(47)48-4-2)41-43(34)29-15-17-30(18-16-29)49-31-12-8-11-28(40)23-31/h6-12,14-19,22-23H,3-5,13,20-21,24H2,1-2H3,(H,45,46)
InChIKeyRQWKCFWOWNMJKZ-UHFFFAOYSA-N
XLogP8.40
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.19
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-butyl-3-ethoxycarbonyl-1-(4-phenoxyphenyl)pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid
CID 71062280
4-[5-butyl-3-ethoxycarbonyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid
CID 71062207
ethyl 1-(4-butoxyphenyl)-5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 71062714
ethyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methyl-1-phenylpyrazole-3-carboxylate
CID 71062589
5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(4-phenylphenyl)pyrazole-3-carboxylic acid
CID 71062186
ethyl 4-[2-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-butyl-1-phenylpyrazole-3-carboxylate
CID 78005484
3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(5-butyl-3-ethoxycarbonyl-1-phenylpyrazol-4-yl)benzoic acid
CID 71062413
butyl 4-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 118183354
3,4-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide
CID 71060705
methyl 4-[6-(dibutylcarbamoyl)-2-pyridinyl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 71060819
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione
CID 27659554
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588626

Frequently Asked Questions

What is the IUPAC name of 4-[5-butyl-1-[4-(3-chlorophenoxy)phenyl]-3-ethoxycarbonylpyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid?
The IUPAC name of 4-[5-butyl-1-[4-(3-chlorophenoxy)phenyl]-3-ethoxycarbonylpyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid (CID 71062266) is 4-[5-butyl-1-[4-(3-chlorophenoxy)phenyl]-3-ethoxycarbonylpyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid.
What is the SMILES notation for 4-[5-butyl-1-[4-(3-chlorophenoxy)phenyl]-3-ethoxycarbonylpyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid?
The canonical SMILES for 4-[5-butyl-1-[4-(3-chlorophenoxy)phenyl]-3-ethoxycarbonylpyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid is CCCCc1c(-c2ccc(C(=O)O)cc2C(=O)N2CCc3ccccc3C2)c(C(=O)OCC)nn1-c1ccc(Oc2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[5-butyl-1-[4-(3-chlorophenoxy)phenyl]-3-ethoxycarbonylpyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid?
The InChIKey is RQWKCFWOWNMJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36ClN3O6/c1-3-5-13-34-35(32-19-14-26(38(45)46)22-33(32)37(44)42-21-20-25-9-6-7-10-27(25)24-42)36(39(47)48-4-2)41-43(34)29-15-17-30(18-16-29)49-31-12-8-11-28(40)23-31/h6-12,14-19,22-23H,3-5,13,20-21,24H2,1-2H3,(H,45,46).
What are the key properties of 4-[5-butyl-1-[4-(3-chlorophenoxy)phenyl]-3-ethoxycarbonylpyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid?
4-[5-butyl-1-[4-(3-chlorophenoxy)phenyl]-3-ethoxycarbonylpyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid has a molecular weight of 678.19 g/mol, XLogP of 8.40, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-butyl-1-[4-(3-chlorophenoxy)phenyl]-3-ethoxycarbonylpyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid is sourced from PubChem (CID 71062266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).