1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[3-[6-(hydroxymethyl)-2-pyridinyl]propyl]pyrrole-2,5-diol

C22H25N5O4 — CID 123926394

IUPAC1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[3-[6-(hydroxymethyl)-2-pyridinyl]propyl]pyrrole-2,5-diol
SMILESCc1noc(C)c1Cn1cc(-n2c(O)cc(CCCc3cccc(CO)n3)c2O)cn1
InChIInChI=1S/C22H25N5O4/c1-14-20(15(2)31-25-14)12-26-11-19(10-23-26)27-21(29)9-16(22(27)30)5-3-6-17-7-4-8-18(13-28)24-17/h4,7-11,28-30H,3,5-6,12-13H2,1-2H3
InChIKeyDCJWAPLUQBLWGI-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.80
Rot. Bonds8

About 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[3-[6-(hydroxymethyl)-2-pyridinyl]propyl]pyrrole-2,5-diol

1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[3-[6-(hydroxymethyl)-2-pyridinyl]propyl]pyrrole-2,5-diol (PubChem CID 123926394) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[3-[6-(hydroxymethyl)-2-pyridinyl]propyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[3-[6-(hydroxymethyl)-2-pyridinyl]propyl]pyrrole-2,5-diol
PubChem CID123926394
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[3-[6-(hydroxymethyl)-2-pyridinyl]propyl]pyrrole-2,5-diol
SMILESCc1noc(C)c1Cn1cc(-n2c(O)cc(CCCc3cccc(CO)n3)c2O)cn1
InChIInChI=1S/C22H25N5O4/c1-14-20(15(2)31-25-14)12-26-11-19(10-23-26)27-21(29)9-16(22(27)30)5-3-6-17-7-4-8-18(13-28)24-17/h4,7-11,28-30H,3,5-6,12-13H2,1-2H3
InChIKeyDCJWAPLUQBLWGI-UHFFFAOYSA-N
XLogP2.80
TPSA122.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[4-(3-fluorophenyl)butyl]pyrrole-2,5-diol
CID 123342771
3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-hydroxy-1-(3-phenylpropyl)imidazol-2-one
CID 91113462
3,5-dimethyl-4-[(4-pyrrol-1-ylpyrazol-1-yl)methyl]-1,2-oxazole
CID 71981003
1-[(2-aminophenyl)methyl]-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-hydroxyimidazol-2-one
CID 91192572
4-[1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethyl]-1-[[6-(hydroxymethyl)-2-pyridinyl]methyl]piperidine-2,5-dione
CID 123505194
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,7-dihydroxy-5,10-dihydroimidazo[1,5-b]isoquinolin-3-one
CID 91119822
3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-(hydroxymethyl)-1-[(3-hydroxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 53375056
3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[[2-(3-methoxypropyl)phenyl]methyl]imidazolidine-2,4-dione
CID 71029635
3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-methylimidazolidine-2,4-dione
CID 57422470
5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-hydroxyimidazol-2-one
CID 91581648
3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(4-hydroxyphenyl)methyl]imidazolidine-2,4-dione
CID 57422433
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-(pyridin-2-ylmethyl)imidazolidin-2-one
CID 123271775

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[3-[6-(hydroxymethyl)-2-pyridinyl]propyl]pyrrole-2,5-diol?
The IUPAC name of 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[3-[6-(hydroxymethyl)-2-pyridinyl]propyl]pyrrole-2,5-diol (CID 123926394) is 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[3-[6-(hydroxymethyl)-2-pyridinyl]propyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[3-[6-(hydroxymethyl)-2-pyridinyl]propyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[3-[6-(hydroxymethyl)-2-pyridinyl]propyl]pyrrole-2,5-diol is Cc1noc(C)c1Cn1cc(-n2c(O)cc(CCCc3cccc(CO)n3)c2O)cn1.
What is the InChIKey of 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[3-[6-(hydroxymethyl)-2-pyridinyl]propyl]pyrrole-2,5-diol?
The InChIKey is DCJWAPLUQBLWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-14-20(15(2)31-25-14)12-26-11-19(10-23-26)27-21(29)9-16(22(27)30)5-3-6-17-7-4-8-18(13-28)24-17/h4,7-11,28-30H,3,5-6,12-13H2,1-2H3.
What are the key properties of 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[3-[6-(hydroxymethyl)-2-pyridinyl]propyl]pyrrole-2,5-diol?
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[3-[6-(hydroxymethyl)-2-pyridinyl]propyl]pyrrole-2,5-diol has a molecular weight of 423.47 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[3-[6-(hydroxymethyl)-2-pyridinyl]propyl]pyrrole-2,5-diol is sourced from PubChem (CID 123926394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).