6-propan-2-yl-3-(N-propylanilino)-6-[2-(1H-pyrazol-5-yl)ethyl]oxane-2,4-dione

C22H29N3O3 — CID 11740690

IUPAC6-propan-2-yl-3-(N-propylanilino)-6-[2-(1H-pyrazol-5-yl)ethyl]oxane-2,4-dione
SMILESCCCN(c1ccccc1)C1C(=O)CC(CCc2ccn[nH]2)(C(C)C)OC1=O
InChIInChI=1S/C22H29N3O3/c1-4-14-25(18-8-6-5-7-9-18)20-19(26)15-22(16(2)3,28-21(20)27)12-10-17-11-13-23-24-17/h5-9,11,13,16,20H,4,10,12,14-15H2,1-3H3,(H,23,24)
InChIKeyAVMUEHHCOYTAPV-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.54
Rot. Bonds8

About 6-propan-2-yl-3-(N-propylanilino)-6-[2-(1H-pyrazol-5-yl)ethyl]oxane-2,4-dione

6-propan-2-yl-3-(N-propylanilino)-6-[2-(1H-pyrazol-5-yl)ethyl]oxane-2,4-dione (PubChem CID 11740690) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 6-propan-2-yl-3-(N-propylanilino)-6-[2-(1H-pyrazol-5-yl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-propan-2-yl-3-(N-propylanilino)-6-[2-(1H-pyrazol-5-yl)ethyl]oxane-2,4-dione
PubChem CID11740690
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name6-propan-2-yl-3-(N-propylanilino)-6-[2-(1H-pyrazol-5-yl)ethyl]oxane-2,4-dione
SMILESCCCN(c1ccccc1)C1C(=O)CC(CCc2ccn[nH]2)(C(C)C)OC1=O
InChIInChI=1S/C22H29N3O3/c1-4-14-25(18-8-6-5-7-9-18)20-19(26)15-22(16(2)3,28-21(20)27)12-10-17-11-13-23-24-17/h5-9,11,13,16,20H,4,10,12,14-15H2,1-3H3,(H,23,24)
InChIKeyAVMUEHHCOYTAPV-UHFFFAOYSA-N
XLogP3.54
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-3-(N-propylanilino)-6-[2-(1H-pyrazol-5-yl)ethyl]oxane-2,4-dione?
The IUPAC name of 6-propan-2-yl-3-(N-propylanilino)-6-[2-(1H-pyrazol-5-yl)ethyl]oxane-2,4-dione (CID 11740690) is 6-propan-2-yl-3-(N-propylanilino)-6-[2-(1H-pyrazol-5-yl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-propan-2-yl-3-(N-propylanilino)-6-[2-(1H-pyrazol-5-yl)ethyl]oxane-2,4-dione?
The canonical SMILES for 6-propan-2-yl-3-(N-propylanilino)-6-[2-(1H-pyrazol-5-yl)ethyl]oxane-2,4-dione is CCCN(c1ccccc1)C1C(=O)CC(CCc2ccn[nH]2)(C(C)C)OC1=O.
What is the InChIKey of 6-propan-2-yl-3-(N-propylanilino)-6-[2-(1H-pyrazol-5-yl)ethyl]oxane-2,4-dione?
The InChIKey is AVMUEHHCOYTAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-4-14-25(18-8-6-5-7-9-18)20-19(26)15-22(16(2)3,28-21(20)27)12-10-17-11-13-23-24-17/h5-9,11,13,16,20H,4,10,12,14-15H2,1-3H3,(H,23,24).
What are the key properties of 6-propan-2-yl-3-(N-propylanilino)-6-[2-(1H-pyrazol-5-yl)ethyl]oxane-2,4-dione?
6-propan-2-yl-3-(N-propylanilino)-6-[2-(1H-pyrazol-5-yl)ethyl]oxane-2,4-dione has a molecular weight of 383.49 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-3-(N-propylanilino)-6-[2-(1H-pyrazol-5-yl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 11740690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).