4-[7-[4-(4-ethynylpyrazol-1-yl)butylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C23H27N5O3 — CID 145382132

IUPAC4-[7-[4-(4-ethynylpyrazol-1-yl)butylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESC#Cc1cnn(CCCCNc2cccc3c2CN(C(C=O)CCC(=O)NC)C3=O)c1
InChIInChI=1S/C23H27N5O3/c1-3-17-13-26-27(14-17)12-5-4-11-25-21-8-6-7-19-20(21)15-28(23(19)31)18(16-29)9-10-22(30)24-2/h1,6-8,13-14,16,18,25H,4-5,9-12,15H2,2H3,(H,24,30)
InChIKeyJCMMHQFEIJPITA-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.81
Rot. Bonds11

About 4-[7-[4-(4-ethynylpyrazol-1-yl)butylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

4-[7-[4-(4-ethynylpyrazol-1-yl)butylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 145382132) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-[7-[4-(4-ethynylpyrazol-1-yl)butylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-[7-[4-(4-ethynylpyrazol-1-yl)butylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID145382132
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name4-[7-[4-(4-ethynylpyrazol-1-yl)butylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESC#Cc1cnn(CCCCNc2cccc3c2CN(C(C=O)CCC(=O)NC)C3=O)c1
InChIInChI=1S/C23H27N5O3/c1-3-17-13-26-27(14-17)12-5-4-11-25-21-8-6-7-19-20(21)15-28(23(19)31)18(16-29)9-10-22(30)24-2/h1,6-8,13-14,16,18,25H,4-5,9-12,15H2,2H3,(H,24,30)
InChIKeyJCMMHQFEIJPITA-UHFFFAOYSA-N
XLogP1.81
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[7-[4-(methylamino)butanoylamino]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 156882689
4-[7-[5-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 155419338
4-[7-[8-[di(propan-2-yl)amino]octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166921154
4-[7-[12-[di(propan-2-yl)amino]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166921057
3-ethenyl-N-[4-(4-ethynylpyrazol-1-yl)butyl]-2-[[methyl(pentan-2-yl)amino]methyl]aniline
CID 166682907
4-[7-[8-[(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)amino]oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 167279979
N-methyl-4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 166921248
4-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)-N-methyl-5-oxopentanamide
CID 176669594
4-[4-[2-(2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 155752229
4-[7-[3-[2-[2-[2-[3-[3-formyl-2-[[methyl-[5-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 153393771
ethane;4-[4-(ethylamino)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 171627716
tert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate
CID 167164151

Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-(4-ethynylpyrazol-1-yl)butylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 4-[7-[4-(4-ethynylpyrazol-1-yl)butylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 145382132) is 4-[7-[4-(4-ethynylpyrazol-1-yl)butylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-[7-[4-(4-ethynylpyrazol-1-yl)butylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-[7-[4-(4-ethynylpyrazol-1-yl)butylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is C#Cc1cnn(CCCCNc2cccc3c2CN(C(C=O)CCC(=O)NC)C3=O)c1.
What is the InChIKey of 4-[7-[4-(4-ethynylpyrazol-1-yl)butylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is JCMMHQFEIJPITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-3-17-13-26-27(14-17)12-5-4-11-25-21-8-6-7-19-20(21)15-28(23(19)31)18(16-29)9-10-22(30)24-2/h1,6-8,13-14,16,18,25H,4-5,9-12,15H2,2H3,(H,24,30).
What are the key properties of 4-[7-[4-(4-ethynylpyrazol-1-yl)butylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
4-[7-[4-(4-ethynylpyrazol-1-yl)butylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 421.50 g/mol, XLogP of 1.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[4-(4-ethynylpyrazol-1-yl)butylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 145382132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).