4-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

C24H25N3O3 — CID 158933608

IUPAC4-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESC#Cc1cnn(CCCCCc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)c1
InChIInChI=1S/C24H25N3O3/c1-2-17-14-25-26(15-17)12-5-3-4-7-18-8-6-9-20-21(18)16-27(24(20)30)22-11-10-19(28)13-23(22)29/h1,6,8-9,14-15,22H,3-5,7,10-13,16H2
InChIKeyVNSDWKAKRMCYJX-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.92
Rot. Bonds7

About 4-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 158933608) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 4-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
PubChem CID158933608
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name4-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESC#Cc1cnn(CCCCCc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)c1
InChIInChI=1S/C24H25N3O3/c1-2-17-14-25-26(15-17)12-5-3-4-7-18-8-6-9-20-21(18)16-27(24(20)30)22-11-10-19(28)13-23(22)29/h1,6,8-9,14-15,22H,3-5,7,10-13,16H2
InChIKeyVNSDWKAKRMCYJX-UHFFFAOYSA-N
XLogP2.92
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 131988622
3-[7-[(E)-5-(4-ethynylpyrazol-1-yl)pent-1-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138574871
4-[7-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 174075162
3-[7-(5-iodopentyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172548311
3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
CID 158601626
2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexoxy]ethoxy]ethyl carbamate
CID 174979530
3-[7-(4-bromobutyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292459
3-[7-[3-[2-[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 149278520
4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperazine-1-carboxamide
CID 146380171
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoic acid
CID 156735808
3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156735812
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoate
CID 142544754

Frequently Asked Questions

What is the IUPAC name of 4-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The IUPAC name of 4-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 158933608) is 4-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is C#Cc1cnn(CCCCCc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)c1.
What is the InChIKey of 4-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The InChIKey is VNSDWKAKRMCYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-2-17-14-25-26(15-17)12-5-3-4-7-18-8-6-9-20-21(18)16-27(24(20)30)22-11-10-19(28)13-23(22)29/h1,6,8-9,14-15,22H,3-5,7,10-13,16H2.
What are the key properties of 4-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
4-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 403.48 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 158933608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).