6-(1-iodophosphanyl-4-methyl-5-propan-2-yloxyindazol-3-yl)-2-methyl-4-morpholin-4-ylpyridazin-3-one

C20H25IN5O3P — CID 169236305

IUPAC6-(1-iodophosphanyl-4-methyl-5-propan-2-yloxyindazol-3-yl)-2-methyl-4-morpholin-4-ylpyridazin-3-one
SMILESCc1c(OC(C)C)ccc2c1c(-c1cc(N3CCOCC3)c(=O)n(C)n1)nn2PI
InChIInChI=1S/C20H25IN5O3P/c1-12(2)29-17-6-5-15-18(13(17)3)19(23-26(15)30-21)14-11-16(20(27)24(4)22-14)25-7-9-28-10-8-25/h5-6,11-12,30H,7-10H2,1-4H3
InChIKeyKAYYLEOQXQISAE-UHFFFAOYSA-N
MW541.33 g/mol
LogP3.52
Rot. Bonds5

About 6-(1-iodophosphanyl-4-methyl-5-propan-2-yloxyindazol-3-yl)-2-methyl-4-morpholin-4-ylpyridazin-3-one

6-(1-iodophosphanyl-4-methyl-5-propan-2-yloxyindazol-3-yl)-2-methyl-4-morpholin-4-ylpyridazin-3-one (PubChem CID 169236305) has the molecular formula C20H25IN5O3P and a molecular weight of 541.33 g/mol. Its IUPAC name is 6-(1-iodophosphanyl-4-methyl-5-propan-2-yloxyindazol-3-yl)-2-methyl-4-morpholin-4-ylpyridazin-3-one.

Molecular Properties

Compound Name6-(1-iodophosphanyl-4-methyl-5-propan-2-yloxyindazol-3-yl)-2-methyl-4-morpholin-4-ylpyridazin-3-one
PubChem CID169236305
Molecular FormulaC20H25IN5O3P
Molecular Weight541.33 g/mol
Exact Mass541.07
IUPAC Name6-(1-iodophosphanyl-4-methyl-5-propan-2-yloxyindazol-3-yl)-2-methyl-4-morpholin-4-ylpyridazin-3-one
SMILESCc1c(OC(C)C)ccc2c1c(-c1cc(N3CCOCC3)c(=O)n(C)n1)nn2PI
InChIInChI=1S/C20H25IN5O3P/c1-12(2)29-17-6-5-15-18(13(17)3)19(23-26(15)30-21)14-11-16(20(27)24(4)22-14)25-7-9-28-10-8-25/h5-6,11-12,30H,7-10H2,1-4H3
InChIKeyKAYYLEOQXQISAE-UHFFFAOYSA-N
XLogP3.52
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethane;6-[1-iodophosphanyl-5-(trifluoromethoxy)indazol-3-yl]-2-methyl-4-morpholin-4-ylpyridazin-3-one
CID 169236469
2-methyl-6-(6-methyl-5-propan-2-yloxy-1H-indazol-3-yl)-4-morpholin-4-ylpyridazin-3-one
CID 169236508
4-[butyl(2-hydroxyethyl)amino]-2-methyl-6-(4-methyl-5-propan-2-yloxy-1H-indazol-3-yl)pyridazin-3-one;2-methyl-6-[5-[(2-methylpropan-2-yl)oxy]-1H-indazol-3-yl]-4-morpholin-4-ylpyridazin-3-one
CID 169236429
4-[2-methyl-6-[4-methyl-1-(oxan-2-yl)-5-propan-2-yloxyindazol-3-yl]-3H-pyridazin-4-yl]morpholine
CID 176847739
6-[5-cyclopropyloxy-1-(oxan-2-yl)indazol-3-yl]-2-methyl-4-morpholin-4-ylpyridazin-3-one
CID 169236415
2-methyl-4-morpholin-4-yl-6-(1,6,7,8-tetrahydropyrano[2,3-f]indazol-3-yl)pyridazin-3-one
CID 169236294
4-morpholin-4-yl-6-(5-propan-2-yloxy-1H-indazol-3-yl)-2-(trifluoromethyl)pyridazin-3-one
CID 169236234
2-methyl-2-[1-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-4-[3-(1-methyl-6-oxo-5-pyrrolidin-1-ylpyridazin-3-yl)-5-propan-2-yloxy-1H-indazol-6-yl]indazol-6-yl]propanenitrile
CID 169236310
4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90410070
N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)phenyl]-2-(oxetan-3-yl)pyridine-4-carboxamide
CID 90456439
4-morpholin-4-yl-2,5-di(propan-2-yloxy)benzenediazonium chloride
CID 73011068
6-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)phenyl]pyridazine-4-carboxamide
CID 90463098

Frequently Asked Questions

What is the IUPAC name of 6-(1-iodophosphanyl-4-methyl-5-propan-2-yloxyindazol-3-yl)-2-methyl-4-morpholin-4-ylpyridazin-3-one?
The IUPAC name of 6-(1-iodophosphanyl-4-methyl-5-propan-2-yloxyindazol-3-yl)-2-methyl-4-morpholin-4-ylpyridazin-3-one (CID 169236305) is 6-(1-iodophosphanyl-4-methyl-5-propan-2-yloxyindazol-3-yl)-2-methyl-4-morpholin-4-ylpyridazin-3-one.
What is the SMILES notation for 6-(1-iodophosphanyl-4-methyl-5-propan-2-yloxyindazol-3-yl)-2-methyl-4-morpholin-4-ylpyridazin-3-one?
The canonical SMILES for 6-(1-iodophosphanyl-4-methyl-5-propan-2-yloxyindazol-3-yl)-2-methyl-4-morpholin-4-ylpyridazin-3-one is Cc1c(OC(C)C)ccc2c1c(-c1cc(N3CCOCC3)c(=O)n(C)n1)nn2PI.
What is the InChIKey of 6-(1-iodophosphanyl-4-methyl-5-propan-2-yloxyindazol-3-yl)-2-methyl-4-morpholin-4-ylpyridazin-3-one?
The InChIKey is KAYYLEOQXQISAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25IN5O3P/c1-12(2)29-17-6-5-15-18(13(17)3)19(23-26(15)30-21)14-11-16(20(27)24(4)22-14)25-7-9-28-10-8-25/h5-6,11-12,30H,7-10H2,1-4H3.
What are the key properties of 6-(1-iodophosphanyl-4-methyl-5-propan-2-yloxyindazol-3-yl)-2-methyl-4-morpholin-4-ylpyridazin-3-one?
6-(1-iodophosphanyl-4-methyl-5-propan-2-yloxyindazol-3-yl)-2-methyl-4-morpholin-4-ylpyridazin-3-one has a molecular weight of 541.33 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-iodophosphanyl-4-methyl-5-propan-2-yloxyindazol-3-yl)-2-methyl-4-morpholin-4-ylpyridazin-3-one is sourced from PubChem (CID 169236305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).