3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[6-oxo-4-(2,3,6-trimethylphenoxy)pyridazin-1-yl]propanamide

C23H29N5O4 — CID 66894213

IUPAC3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[6-oxo-4-(2,3,6-trimethylphenoxy)pyridazin-1-yl]propanamide
SMILESCc1ccc(C)c(Oc2cnn(C(Cc3ccn(CC(C)(C)O)n3)C(N)=O)c(=O)c2)c1C
InChIInChI=1S/C23H29N5O4/c1-14-6-7-15(2)21(16(14)3)32-18-11-20(29)28(25-12-18)19(22(24)30)10-17-8-9-27(26-17)13-23(4,5)31/h6-9,11-12,19,31H,10,13H2,1-5H3,(H2,24,30)
InChIKeyJWCSTBYZJNYOIX-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.20
Rot. Bonds8

About 3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[6-oxo-4-(2,3,6-trimethylphenoxy)pyridazin-1-yl]propanamide

3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[6-oxo-4-(2,3,6-trimethylphenoxy)pyridazin-1-yl]propanamide (PubChem CID 66894213) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[6-oxo-4-(2,3,6-trimethylphenoxy)pyridazin-1-yl]propanamide.

Molecular Properties

Compound Name3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[6-oxo-4-(2,3,6-trimethylphenoxy)pyridazin-1-yl]propanamide
PubChem CID66894213
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[6-oxo-4-(2,3,6-trimethylphenoxy)pyridazin-1-yl]propanamide
SMILESCc1ccc(C)c(Oc2cnn(C(Cc3ccn(CC(C)(C)O)n3)C(N)=O)c(=O)c2)c1C
InChIInChI=1S/C23H29N5O4/c1-14-6-7-15(2)21(16(14)3)32-18-11-20(29)28(25-12-18)19(22(24)30)10-17-8-9-27(26-17)13-23(4,5)31/h6-9,11-12,19,31H,10,13H2,1-5H3,(H2,24,30)
InChIKeyJWCSTBYZJNYOIX-UHFFFAOYSA-N
XLogP2.20
TPSA125.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.20
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-[6-oxo-4-(2,3,6-trimethylphenoxy)pyridazin-1-yl]propanamide?
The IUPAC name of 3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[6-oxo-4-(2,3,6-trimethylphenoxy)pyridazin-1-yl]propanamide (CID 66894213) is 3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[6-oxo-4-(2,3,6-trimethylphenoxy)pyridazin-1-yl]propanamide.
What is the SMILES notation for 3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[6-oxo-4-(2,3,6-trimethylphenoxy)pyridazin-1-yl]propanamide?
The canonical SMILES for 3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[6-oxo-4-(2,3,6-trimethylphenoxy)pyridazin-1-yl]propanamide is Cc1ccc(C)c(Oc2cnn(C(Cc3ccn(CC(C)(C)O)n3)C(N)=O)c(=O)c2)c1C.
What is the InChIKey of 3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[6-oxo-4-(2,3,6-trimethylphenoxy)pyridazin-1-yl]propanamide?
The InChIKey is JWCSTBYZJNYOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-14-6-7-15(2)21(16(14)3)32-18-11-20(29)28(25-12-18)19(22(24)30)10-17-8-9-27(26-17)13-23(4,5)31/h6-9,11-12,19,31H,10,13H2,1-5H3,(H2,24,30).
What are the key properties of 3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[6-oxo-4-(2,3,6-trimethylphenoxy)pyridazin-1-yl]propanamide?
3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[6-oxo-4-(2,3,6-trimethylphenoxy)pyridazin-1-yl]propanamide has a molecular weight of 439.52 g/mol, XLogP of 2.20, 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-[6-oxo-4-(2,3,6-trimethylphenoxy)pyridazin-1-yl]propanamide is sourced from PubChem (CID 66894213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).