5-(hydroxymethyl)-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]indazole-1-carboxylic acid

C22H20N6O5 — CID 123619874

IUPAC5-(hydroxymethyl)-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]indazole-1-carboxylic acid
SMILESO=C(c1ccc(-n2cc(-c3nn(C(=O)O)c4ccc(CO)cc34)nn2)cc1)N1CCOCC1
InChIInChI=1S/C22H20N6O5/c29-13-14-1-6-19-17(11-14)20(24-28(19)22(31)32)18-12-27(25-23-18)16-4-2-15(3-5-16)21(30)26-7-9-33-10-8-26/h1-6,11-12,29H,7-10,13H2,(H,31,32)
InChIKeyUOBPDDWQHHGIQU-UHFFFAOYSA-N
MW448.44 g/mol
LogP1.77
Rot. Bonds4

About 5-(hydroxymethyl)-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]indazole-1-carboxylic acid

5-(hydroxymethyl)-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]indazole-1-carboxylic acid (PubChem CID 123619874) has the molecular formula C22H20N6O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is 5-(hydroxymethyl)-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]indazole-1-carboxylic acid.

Molecular Properties

Compound Name5-(hydroxymethyl)-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]indazole-1-carboxylic acid
PubChem CID123619874
Molecular FormulaC22H20N6O5
Molecular Weight448.44 g/mol
Exact Mass448.15
IUPAC Name5-(hydroxymethyl)-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]indazole-1-carboxylic acid
SMILESO=C(c1ccc(-n2cc(-c3nn(C(=O)O)c4ccc(CO)cc34)nn2)cc1)N1CCOCC1
InChIInChI=1S/C22H20N6O5/c29-13-14-1-6-19-17(11-14)20(24-28(19)22(31)32)18-12-27(25-23-18)16-4-2-15(3-5-16)21(30)26-7-9-33-10-8-26/h1-6,11-12,29H,7-10,13H2,(H,31,32)
InChIKeyUOBPDDWQHHGIQU-UHFFFAOYSA-N
XLogP1.77
TPSA135.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[4-[3-(hydroxymethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
CID 123578316
[4-[4-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
CID 57406020
[4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
CID 67981186
[4-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone
CID 60635795
6-(3,5-difluorophenyl)-2-[[3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-indazol-5-yl]methyl]pyridazin-3-one
CID 57407297
[4-[4-[6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
CID 88576132
3-[1-[4-(morpholin-4-ylmethyl)phenyl]triazol-4-yl]-1H-indazole-5-carboxylic acid
CID 67981302
7-bromo-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228324
[4-[[4-(hydroxymethyl)phenyl]methylamino]phenyl]-morpholin-4-ylmethanone
CID 110006533
5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-methylbenzoic acid
CID 165069850
3-[4-(morpholine-4-carbonyl)phenyl]propanoic acid
CID 28760123
[4-(2,2-dimethylpropyl)phenyl]-morpholin-4-ylmethanone
CID 58674996

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]indazole-1-carboxylic acid?
The IUPAC name of 5-(hydroxymethyl)-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]indazole-1-carboxylic acid (CID 123619874) is 5-(hydroxymethyl)-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]indazole-1-carboxylic acid.
What is the SMILES notation for 5-(hydroxymethyl)-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]indazole-1-carboxylic acid?
The canonical SMILES for 5-(hydroxymethyl)-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]indazole-1-carboxylic acid is O=C(c1ccc(-n2cc(-c3nn(C(=O)O)c4ccc(CO)cc34)nn2)cc1)N1CCOCC1.
What is the InChIKey of 5-(hydroxymethyl)-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]indazole-1-carboxylic acid?
The InChIKey is UOBPDDWQHHGIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O5/c29-13-14-1-6-19-17(11-14)20(24-28(19)22(31)32)18-12-27(25-23-18)16-4-2-15(3-5-16)21(30)26-7-9-33-10-8-26/h1-6,11-12,29H,7-10,13H2,(H,31,32).
What are the key properties of 5-(hydroxymethyl)-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]indazole-1-carboxylic acid?
5-(hydroxymethyl)-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]indazole-1-carboxylic acid has a molecular weight of 448.44 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]indazole-1-carboxylic acid is sourced from PubChem (CID 123619874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).