4-[[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-4-yl]oxymethyl]-1-[(4-methoxyphenyl)methyl]triazole

C27H24FN5O2 — CID 155530138

IUPAC4-[[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-4-yl]oxymethyl]-1-[(4-methoxyphenyl)methyl]triazole
SMILESCOc1ccc(Cn2cc(COc3cnn(-c4ccc(F)cc4)c3-c3ccc(C)cc3)nn2)cc1
InChIInChI=1S/C27H24FN5O2/c1-19-3-7-21(8-4-19)27-26(15-29-33(27)24-11-9-22(28)10-12-24)35-18-23-17-32(31-30-23)16-20-5-13-25(34-2)14-6-20/h3-15,17H,16,18H2,1-2H3
InChIKeyNPMAOXCTHSWWOD-UHFFFAOYSA-N
MW469.52 g/mol
LogP5.21
Rot. Bonds8

About 4-[[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-4-yl]oxymethyl]-1-[(4-methoxyphenyl)methyl]triazole

4-[[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-4-yl]oxymethyl]-1-[(4-methoxyphenyl)methyl]triazole (PubChem CID 155530138) has the molecular formula C27H24FN5O2 and a molecular weight of 469.52 g/mol. Its IUPAC name is 4-[[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-4-yl]oxymethyl]-1-[(4-methoxyphenyl)methyl]triazole.

Molecular Properties

Compound Name4-[[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-4-yl]oxymethyl]-1-[(4-methoxyphenyl)methyl]triazole
PubChem CID155530138
Molecular FormulaC27H24FN5O2
Molecular Weight469.52 g/mol
Exact Mass469.19
IUPAC Name4-[[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-4-yl]oxymethyl]-1-[(4-methoxyphenyl)methyl]triazole
SMILESCOc1ccc(Cn2cc(COc3cnn(-c4ccc(F)cc4)c3-c3ccc(C)cc3)nn2)cc1
InChIInChI=1S/C27H24FN5O2/c1-19-3-7-21(8-4-19)27-26(15-29-33(27)24-11-9-22(28)10-12-24)35-18-23-17-32(31-30-23)16-20-5-13-25(34-2)14-6-20/h3-15,17H,16,18H2,1-2H3
InChIKeyNPMAOXCTHSWWOD-UHFFFAOYSA-N
XLogP5.21
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-4-yl]oxymethyl]-1-[(4-methoxyphenyl)methyl]triazole?
The IUPAC name of 4-[[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-4-yl]oxymethyl]-1-[(4-methoxyphenyl)methyl]triazole (CID 155530138) is 4-[[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-4-yl]oxymethyl]-1-[(4-methoxyphenyl)methyl]triazole.
What is the SMILES notation for 4-[[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-4-yl]oxymethyl]-1-[(4-methoxyphenyl)methyl]triazole?
The canonical SMILES for 4-[[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-4-yl]oxymethyl]-1-[(4-methoxyphenyl)methyl]triazole is COc1ccc(Cn2cc(COc3cnn(-c4ccc(F)cc4)c3-c3ccc(C)cc3)nn2)cc1.
What is the InChIKey of 4-[[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-4-yl]oxymethyl]-1-[(4-methoxyphenyl)methyl]triazole?
The InChIKey is NPMAOXCTHSWWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O2/c1-19-3-7-21(8-4-19)27-26(15-29-33(27)24-11-9-22(28)10-12-24)35-18-23-17-32(31-30-23)16-20-5-13-25(34-2)14-6-20/h3-15,17H,16,18H2,1-2H3.
What are the key properties of 4-[[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-4-yl]oxymethyl]-1-[(4-methoxyphenyl)methyl]triazole?
4-[[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-4-yl]oxymethyl]-1-[(4-methoxyphenyl)methyl]triazole has a molecular weight of 469.52 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-4-yl]oxymethyl]-1-[(4-methoxyphenyl)methyl]triazole is sourced from PubChem (CID 155530138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).