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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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).