3,5-bis(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-4-methylpyrazole

C27H27FN2O4 — CID 19587323

IUPAC3,5-bis(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-4-methylpyrazole
SMILESCOc1ccc(-c2nn(Cc3cccc(F)c3)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC
InChIInChI=1S/C27H27FN2O4/c1-17-26(19-9-11-22(31-2)24(14-19)33-4)29-30(16-18-7-6-8-21(28)13-18)27(17)20-10-12-23(32-3)25(15-20)34-5/h6-15H,16H2,1-5H3
InChIKeyGRNTUUNJHSIFGG-UHFFFAOYSA-N
MW462.52 g/mol
LogP5.75
Rot. Bonds8

About 3,5-bis(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-4-methylpyrazole

3,5-bis(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-4-methylpyrazole (PubChem CID 19587323) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 3,5-bis(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-4-methylpyrazole.

Molecular Properties

Compound Name3,5-bis(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-4-methylpyrazole
PubChem CID19587323
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name3,5-bis(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-4-methylpyrazole
SMILESCOc1ccc(-c2nn(Cc3cccc(F)c3)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC
InChIInChI=1S/C27H27FN2O4/c1-17-26(19-9-11-22(31-2)24(14-19)33-4)29-30(16-18-7-6-8-21(28)13-18)27(17)20-10-12-23(32-3)25(15-20)34-5/h6-15H,16H2,1-5H3
InChIKeyGRNTUUNJHSIFGG-UHFFFAOYSA-N
XLogP5.75
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-4-methylpyrazole?
The IUPAC name of 3,5-bis(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-4-methylpyrazole (CID 19587323) is 3,5-bis(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-4-methylpyrazole.
What is the SMILES notation for 3,5-bis(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-4-methylpyrazole?
The canonical SMILES for 3,5-bis(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-4-methylpyrazole is COc1ccc(-c2nn(Cc3cccc(F)c3)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC.
What is the InChIKey of 3,5-bis(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-4-methylpyrazole?
The InChIKey is GRNTUUNJHSIFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-17-26(19-9-11-22(31-2)24(14-19)33-4)29-30(16-18-7-6-8-21(28)13-18)27(17)20-10-12-23(32-3)25(15-20)34-5/h6-15H,16H2,1-5H3.
What are the key properties of 3,5-bis(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-4-methylpyrazole?
3,5-bis(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-4-methylpyrazole has a molecular weight of 462.52 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-4-methylpyrazole is sourced from PubChem (CID 19587323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).