1-[2-[3-(1,1-difluoro-2-methoxyethyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole

C29H24F5N5O4S — CID 86276004

IUPAC1-[2-[3-(1,1-difluoro-2-methoxyethyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
SMILESCOCC(F)(F)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)n(C)n1
InChIInChI=1S/C29H24F5N5O4S/c1-38-24(15-27(36-38)28(30,31)17-42-2)23-12-9-20(19-5-4-6-22(13-19)44(3,40)41)14-25(23)39-26(16-35-37-39)18-7-10-21(11-8-18)43-29(32,33)34/h4-16H,17H2,1-3H3
InChIKeyCIPXRMLASBCQJG-UHFFFAOYSA-N
MW633.60 g/mol
LogP6.04
Rot. Bonds9

About 1-[2-[3-(1,1-difluoro-2-methoxyethyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole

1-[2-[3-(1,1-difluoro-2-methoxyethyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole (PubChem CID 86276004) has the molecular formula C29H24F5N5O4S and a molecular weight of 633.60 g/mol. Its IUPAC name is 1-[2-[3-(1,1-difluoro-2-methoxyethyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole.

Molecular Properties

Compound Name1-[2-[3-(1,1-difluoro-2-methoxyethyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
PubChem CID86276004
Molecular FormulaC29H24F5N5O4S
Molecular Weight633.60 g/mol
Exact Mass633.15
IUPAC Name1-[2-[3-(1,1-difluoro-2-methoxyethyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
SMILESCOCC(F)(F)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)n(C)n1
InChIInChI=1S/C29H24F5N5O4S/c1-38-24(15-27(36-38)28(30,31)17-42-2)23-12-9-20(19-5-4-6-22(13-19)44(3,40)41)14-25(23)39-26(16-35-37-39)18-7-10-21(11-8-18)43-29(32,33)34/h4-16H,17H2,1-3H3
InChIKeyCIPXRMLASBCQJG-UHFFFAOYSA-N
XLogP6.04
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.60
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(1,1-difluoro-2-methoxyethyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole?
The IUPAC name of 1-[2-[3-(1,1-difluoro-2-methoxyethyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole (CID 86276004) is 1-[2-[3-(1,1-difluoro-2-methoxyethyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole.
What is the SMILES notation for 1-[2-[3-(1,1-difluoro-2-methoxyethyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole?
The canonical SMILES for 1-[2-[3-(1,1-difluoro-2-methoxyethyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole is COCC(F)(F)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)n(C)n1.
What is the InChIKey of 1-[2-[3-(1,1-difluoro-2-methoxyethyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole?
The InChIKey is CIPXRMLASBCQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F5N5O4S/c1-38-24(15-27(36-38)28(30,31)17-42-2)23-12-9-20(19-5-4-6-22(13-19)44(3,40)41)14-25(23)39-26(16-35-37-39)18-7-10-21(11-8-18)43-29(32,33)34/h4-16H,17H2,1-3H3.
What are the key properties of 1-[2-[3-(1,1-difluoro-2-methoxyethyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole?
1-[2-[3-(1,1-difluoro-2-methoxyethyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole has a molecular weight of 633.60 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(1,1-difluoro-2-methoxyethyl)-1-methylpyrazol-5-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole is sourced from PubChem (CID 86276004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).