1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[4-(3-fluorophenyl)butyl]pyrrole-2,5-diol

C23H25FN4O3 — CID 123342771

IUPAC1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[4-(3-fluorophenyl)butyl]pyrrole-2,5-diol
SMILESCc1noc(C)c1Cn1cc(-n2c(O)cc(CCCCc3cccc(F)c3)c2O)cn1
InChIInChI=1S/C23H25FN4O3/c1-15-21(16(2)31-26-15)14-27-13-20(12-25-27)28-22(29)11-18(23(28)30)8-4-3-6-17-7-5-9-19(24)10-17/h5,7,9-13,29-30H,3-4,6,8,14H2,1-2H3
InChIKeyDIYACARSYIMILI-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.44
Rot. Bonds8

About 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[4-(3-fluorophenyl)butyl]pyrrole-2,5-diol

1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[4-(3-fluorophenyl)butyl]pyrrole-2,5-diol (PubChem CID 123342771) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[4-(3-fluorophenyl)butyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[4-(3-fluorophenyl)butyl]pyrrole-2,5-diol
PubChem CID123342771
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[4-(3-fluorophenyl)butyl]pyrrole-2,5-diol
SMILESCc1noc(C)c1Cn1cc(-n2c(O)cc(CCCCc3cccc(F)c3)c2O)cn1
InChIInChI=1S/C23H25FN4O3/c1-15-21(16(2)31-26-15)14-27-13-20(12-25-27)28-22(29)11-18(23(28)30)8-4-3-6-17-7-5-9-19(24)10-17/h5,7,9-13,29-30H,3-4,6,8,14H2,1-2H3
InChIKeyDIYACARSYIMILI-UHFFFAOYSA-N
XLogP4.44
TPSA89.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
(5R)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-methyl-1-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 67096060
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
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]-5-(hydroxymethyl)-1-[(3-hydroxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 53375056
tert-butyl 3-[3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]propanoate
CID 58409587
4-[[(3aR,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 124834944
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 75527446
3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(4-hydroxyphenyl)methyl]imidazolidine-2,4-dione
CID 57422433

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[4-(3-fluorophenyl)butyl]pyrrole-2,5-diol?
The IUPAC name of 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) is 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[4-(3-fluorophenyl)butyl]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-[4-(3-fluorophenyl)butyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[4-(3-fluorophenyl)butyl]pyrrole-2,5-diol is Cc1noc(C)c1Cn1cc(-n2c(O)cc(CCCCc3cccc(F)c3)c2O)cn1.
What is the InChIKey of 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[4-(3-fluorophenyl)butyl]pyrrole-2,5-diol?
The InChIKey is DIYACARSYIMILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-15-21(16(2)31-26-15)14-27-13-20(12-25-27)28-22(29)11-18(23(28)30)8-4-3-6-17-7-5-9-19(24)10-17/h5,7,9-13,29-30H,3-4,6,8,14H2,1-2H3.
What are the key properties of 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[4-(3-fluorophenyl)butyl]pyrrole-2,5-diol?
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-[4-(3-fluorophenyl)butyl]pyrrole-2,5-diol has a molecular weight of 424.48 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-[4-(3-fluorophenyl)butyl]pyrrole-2,5-diol is sourced from PubChem (CID 123342771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).