4-[5-butyl-3-ethoxycarbonyl-1-(4-phenoxyphenyl)pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid

C39H37N3O6 — CID 71062280

IUPAC4-[5-butyl-3-ethoxycarbonyl-1-(4-phenoxyphenyl)pyrazol-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(Oc2ccccc2)cc1
InChIInChI=1S/C39H37N3O6/c1-3-5-15-34-35(32-21-16-27(38(44)45)24-33(32)37(43)41-23-22-26-11-9-10-12-28(26)25-41)36(39(46)47-4-2)40-42(34)29-17-19-31(20-18-29)48-30-13-7-6-8-14-30/h6-14,16-21,24H,3-5,15,22-23,25H2,1-2H3,(H,44,45)
InChIKeyJKAQRPUXVPSBKG-UHFFFAOYSA-N
MW643.74 g/mol
LogP7.75
Rot. Bonds11

About 4-[5-butyl-3-ethoxycarbonyl-1-(4-phenoxyphenyl)pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid

4-[5-butyl-3-ethoxycarbonyl-1-(4-phenoxyphenyl)pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid (PubChem CID 71062280) has the molecular formula C39H37N3O6 and a molecular weight of 643.74 g/mol. Its IUPAC name is 4-[5-butyl-3-ethoxycarbonyl-1-(4-phenoxyphenyl)pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid.

Molecular Properties

Compound Name4-[5-butyl-3-ethoxycarbonyl-1-(4-phenoxyphenyl)pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid
PubChem CID71062280
Molecular FormulaC39H37N3O6
Molecular Weight643.74 g/mol
Exact Mass643.27
IUPAC Name4-[5-butyl-3-ethoxycarbonyl-1-(4-phenoxyphenyl)pyrazol-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(Oc2ccccc2)cc1
InChIInChI=1S/C39H37N3O6/c1-3-5-15-34-35(32-21-16-27(38(44)45)24-33(32)37(43)41-23-22-26-11-9-10-12-28(26)25-41)36(39(46)47-4-2)40-42(34)29-17-19-31(20-18-29)48-30-13-7-6-8-14-30/h6-14,16-21,24H,3-5,15,22-23,25H2,1-2H3,(H,44,45)
InChIKeyJKAQRPUXVPSBKG-UHFFFAOYSA-N
XLogP7.75
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.74
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-butyl-1-[4-(3-chlorophenoxy)phenyl]-3-ethoxycarbonylpyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid
CID 71062266
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
3,4-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide
CID 71060705
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588626
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
N,5-dibutyl-2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[2-(methylamino)-2-oxoethyl]imidazole-4-carboxamide
CID 71062443

Frequently Asked Questions

What is the IUPAC name of 4-[5-butyl-3-ethoxycarbonyl-1-(4-phenoxyphenyl)pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid?
The IUPAC name of 4-[5-butyl-3-ethoxycarbonyl-1-(4-phenoxyphenyl)pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid (CID 71062280) is 4-[5-butyl-3-ethoxycarbonyl-1-(4-phenoxyphenyl)pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid.
What is the SMILES notation for 4-[5-butyl-3-ethoxycarbonyl-1-(4-phenoxyphenyl)pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid?
The canonical SMILES for 4-[5-butyl-3-ethoxycarbonyl-1-(4-phenoxyphenyl)pyrazol-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(Oc2ccccc2)cc1.
What is the InChIKey of 4-[5-butyl-3-ethoxycarbonyl-1-(4-phenoxyphenyl)pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid?
The InChIKey is JKAQRPUXVPSBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O6/c1-3-5-15-34-35(32-21-16-27(38(44)45)24-33(32)37(43)41-23-22-26-11-9-10-12-28(26)25-41)36(39(46)47-4-2)40-42(34)29-17-19-31(20-18-29)48-30-13-7-6-8-14-30/h6-14,16-21,24H,3-5,15,22-23,25H2,1-2H3,(H,44,45).
What are the key properties of 4-[5-butyl-3-ethoxycarbonyl-1-(4-phenoxyphenyl)pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid?
4-[5-butyl-3-ethoxycarbonyl-1-(4-phenoxyphenyl)pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid has a molecular weight of 643.74 g/mol, XLogP of 7.75, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-butyl-3-ethoxycarbonyl-1-(4-phenoxyphenyl)pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid is sourced from PubChem (CID 71062280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).