5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-methoxyethylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide

C29H38N4O5 — CID 118569009

IUPAC5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-methoxyethylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide
SMILESCOCCNC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIInChI=1S/C29H38N4O5/c1-20(2)19-33-24(27-25(37-4)12-9-13-26(27)38-5)18-23(32-33)29(35)31-22(28(34)30-16-17-36-3)15-14-21-10-7-6-8-11-21/h6-13,18,20,22H,14-17,19H2,1-5H3,(H,30,34)(H,31,35)/t22-/m0/s1
InChIKeyLRDNILHXWHZULD-QFIPXVFZSA-N
MW522.65 g/mol
LogP3.72
Rot. Bonds14

About 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-methoxyethylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide

5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-methoxyethylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide (PubChem CID 118569009) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-methoxyethylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-methoxyethylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide
PubChem CID118569009
Molecular FormulaC29H38N4O5
Molecular Weight522.65 g/mol
Exact Mass522.28
IUPAC Name5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-methoxyethylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide
SMILESCOCCNC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIInChI=1S/C29H38N4O5/c1-20(2)19-33-24(27-25(37-4)12-9-13-26(27)38-5)18-23(32-33)29(35)31-22(28(34)30-16-17-36-3)15-14-21-10-7-6-8-11-21/h6-13,18,20,22H,14-17,19H2,1-5H3,(H,30,34)(H,31,35)/t22-/m0/s1
InChIKeyLRDNILHXWHZULD-QFIPXVFZSA-N
XLogP3.72
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Pyrazole scaffold, 1b
CID 25218466
5-benzyl-1-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
CID 137635629
(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]acetic acid
CID 90644392
(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 90644397
1-[[5-(2,6-Dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 90644398
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide
CID 118568534
(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
CID 118568646
N-[(3S)-5-cyclohexyl-1-[[(2R)-2-hydroxybutyl]amino]-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 118568652
methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-phenylbutanoyl]amino]acetate
CID 118568750
(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoic acid
CID 118568751
methyl 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetate
CID 118568763
methyl 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]-methylamino]acetate
CID 118568772

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-methoxyethylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide?
The IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-methoxyethylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide (CID 118569009) is 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-methoxyethylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-methoxyethylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-methoxyethylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide is COCCNC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1.
What is the InChIKey of 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-methoxyethylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide?
The InChIKey is LRDNILHXWHZULD-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-20(2)19-33-24(27-25(37-4)12-9-13-26(27)38-5)18-23(32-33)29(35)31-22(28(34)30-16-17-36-3)15-14-21-10-7-6-8-11-21/h6-13,18,20,22H,14-17,19H2,1-5H3,(H,30,34)(H,31,35)/t22-/m0/s1.
What are the key properties of 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-methoxyethylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide?
5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-methoxyethylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 3.72, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-methoxyethylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118569009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).