1-(5-isocyano-2-methoxyphenyl)-8-(2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one

C26H24N6O3 — CID 140747716

IUPAC1-(5-isocyano-2-methoxyphenyl)-8-(2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILES[C-]#[N+]c1ccc(OC)c(C2CCn3c(=O)c4ccc(-c5cnc(N6CCOCC6)nc5)cc4n32)c1
InChIInChI=1S/C26H24N6O3/c1-27-19-4-6-24(34-2)21(14-19)22-7-8-31-25(33)20-5-3-17(13-23(20)32(22)31)18-15-28-26(29-16-18)30-9-11-35-12-10-30/h3-6,13-16,22H,7-12H2,2H3
InChIKeyLBTFAHKEEZADLG-UHFFFAOYSA-N
MW468.52 g/mol
LogP3.65
Rot. Bonds4

About 1-(5-isocyano-2-methoxyphenyl)-8-(2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one

1-(5-isocyano-2-methoxyphenyl)-8-(2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (PubChem CID 140747716) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is 1-(5-isocyano-2-methoxyphenyl)-8-(2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.

Molecular Properties

Compound Name1-(5-isocyano-2-methoxyphenyl)-8-(2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
PubChem CID140747716
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name1-(5-isocyano-2-methoxyphenyl)-8-(2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILES[C-]#[N+]c1ccc(OC)c(C2CCn3c(=O)c4ccc(-c5cnc(N6CCOCC6)nc5)cc4n32)c1
InChIInChI=1S/C26H24N6O3/c1-27-19-4-6-24(34-2)21(14-19)22-7-8-31-25(33)20-5-3-17(13-23(20)32(22)31)18-15-28-26(29-16-18)30-9-11-35-12-10-30/h3-6,13-16,22H,7-12H2,2H3
InChIKeyLBTFAHKEEZADLG-UHFFFAOYSA-N
XLogP3.65
TPSA78.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-isocyano-2-methoxyphenyl)-8-(2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The IUPAC name of 1-(5-isocyano-2-methoxyphenyl)-8-(2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (CID 140747716) is 1-(5-isocyano-2-methoxyphenyl)-8-(2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.
What is the SMILES notation for 1-(5-isocyano-2-methoxyphenyl)-8-(2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The canonical SMILES for 1-(5-isocyano-2-methoxyphenyl)-8-(2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is [C-]#[N+]c1ccc(OC)c(C2CCn3c(=O)c4ccc(-c5cnc(N6CCOCC6)nc5)cc4n32)c1.
What is the InChIKey of 1-(5-isocyano-2-methoxyphenyl)-8-(2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The InChIKey is LBTFAHKEEZADLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-27-19-4-6-24(34-2)21(14-19)22-7-8-31-25(33)20-5-3-17(13-23(20)32(22)31)18-15-28-26(29-16-18)30-9-11-35-12-10-30/h3-6,13-16,22H,7-12H2,2H3.
What are the key properties of 1-(5-isocyano-2-methoxyphenyl)-8-(2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
1-(5-isocyano-2-methoxyphenyl)-8-(2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one has a molecular weight of 468.52 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-isocyano-2-methoxyphenyl)-8-(2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is sourced from PubChem (CID 140747716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).