3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[4-(2-methylphenoxy)-6-oxopyridazin-1-yl]propanamide

C21H25N5O4 — CID 66893665

IUPAC3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[4-(2-methylphenoxy)-6-oxopyridazin-1-yl]propanamide
SMILESCc1ccccc1Oc1cnn(C(Cc2ccn(CC(C)(C)O)n2)C(N)=O)c(=O)c1
InChIInChI=1S/C21H25N5O4/c1-14-6-4-5-7-18(14)30-16-11-19(27)26(23-12-16)17(20(22)28)10-15-8-9-25(24-15)13-21(2,3)29/h4-9,11-12,17,29H,10,13H2,1-3H3,(H2,22,28)
InChIKeyAQWLEJXYURLCKT-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.58
Rot. Bonds8

About 3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[4-(2-methylphenoxy)-6-oxopyridazin-1-yl]propanamide

3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[4-(2-methylphenoxy)-6-oxopyridazin-1-yl]propanamide (PubChem CID 66893665) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[4-(2-methylphenoxy)-6-oxopyridazin-1-yl]propanamide.

Molecular Properties

Compound Name3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[4-(2-methylphenoxy)-6-oxopyridazin-1-yl]propanamide
PubChem CID66893665
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[4-(2-methylphenoxy)-6-oxopyridazin-1-yl]propanamide
SMILESCc1ccccc1Oc1cnn(C(Cc2ccn(CC(C)(C)O)n2)C(N)=O)c(=O)c1
InChIInChI=1S/C21H25N5O4/c1-14-6-4-5-7-18(14)30-16-11-19(27)26(23-12-16)17(20(22)28)10-15-8-9-25(24-15)13-21(2,3)29/h4-9,11-12,17,29H,10,13H2,1-3H3,(H2,22,28)
InChIKeyAQWLEJXYURLCKT-UHFFFAOYSA-N
XLogP1.58
TPSA125.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[4-(2-methylphenoxy)-6-oxopyridazin-1-yl]propanamide?
The IUPAC name of 3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[4-(2-methylphenoxy)-6-oxopyridazin-1-yl]propanamide (CID 66893665) is 3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[4-(2-methylphenoxy)-6-oxopyridazin-1-yl]propanamide.
What is the SMILES notation for 3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[4-(2-methylphenoxy)-6-oxopyridazin-1-yl]propanamide?
The canonical SMILES for 3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[4-(2-methylphenoxy)-6-oxopyridazin-1-yl]propanamide is Cc1ccccc1Oc1cnn(C(Cc2ccn(CC(C)(C)O)n2)C(N)=O)c(=O)c1.
What is the InChIKey of 3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[4-(2-methylphenoxy)-6-oxopyridazin-1-yl]propanamide?
The InChIKey is AQWLEJXYURLCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-14-6-4-5-7-18(14)30-16-11-19(27)26(23-12-16)17(20(22)28)10-15-8-9-25(24-15)13-21(2,3)29/h4-9,11-12,17,29H,10,13H2,1-3H3,(H2,22,28).
What are the key properties of 3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[4-(2-methylphenoxy)-6-oxopyridazin-1-yl]propanamide?
3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[4-(2-methylphenoxy)-6-oxopyridazin-1-yl]propanamide has a molecular weight of 411.46 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[4-(2-methylphenoxy)-6-oxopyridazin-1-yl]propanamide is sourced from PubChem (CID 66893665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).