1-(3,4-dimethylphenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole

C30H31FN2O3 — CID 11329239

IUPAC1-(3,4-dimethylphenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole
SMILESCOC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(C)c(C)c4)n3)c2)CCOCC1
InChIInChI=1S/C30H31FN2O3/c1-21-9-10-27(15-22(21)2)33-29(23-7-5-4-6-8-23)19-26(32-33)20-36-28-17-24(16-25(31)18-28)30(34-3)11-13-35-14-12-30/h4-10,15-19H,11-14,20H2,1-3H3
InChIKeyZLVGYQMTSKBKPJ-UHFFFAOYSA-N
MW486.59 g/mol
LogP6.53
Rot. Bonds7

About 1-(3,4-dimethylphenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole

1-(3,4-dimethylphenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole (PubChem CID 11329239) has the molecular formula C30H31FN2O3 and a molecular weight of 486.59 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole
PubChem CID11329239
Molecular FormulaC30H31FN2O3
Molecular Weight486.59 g/mol
Exact Mass486.23
IUPAC Name1-(3,4-dimethylphenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole
SMILESCOC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(C)c(C)c4)n3)c2)CCOCC1
InChIInChI=1S/C30H31FN2O3/c1-21-9-10-27(15-22(21)2)33-29(23-7-5-4-6-8-23)19-26(32-33)20-36-28-17-24(16-25(31)18-28)30(34-3)11-13-35-14-12-30/h4-10,15-19H,11-14,20H2,1-3H3
InChIKeyZLVGYQMTSKBKPJ-UHFFFAOYSA-N
XLogP6.53
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole (CID 11329239) is 1-(3,4-dimethylphenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole is COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(C)c(C)c4)n3)c2)CCOCC1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole?
The InChIKey is ZLVGYQMTSKBKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O3/c1-21-9-10-27(15-22(21)2)33-29(23-7-5-4-6-8-23)19-26(32-33)20-36-28-17-24(16-25(31)18-28)30(34-3)11-13-35-14-12-30/h4-10,15-19H,11-14,20H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole?
1-(3,4-dimethylphenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole has a molecular weight of 486.59 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole is sourced from PubChem (CID 11329239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).