carbon dioxide;1-(3,5-dimethoxyphenyl)-4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazole

C23H20F3N5O4 — CID 159360458

IUPACcarbon dioxide;1-(3,5-dimethoxyphenyl)-4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazole
SMILESCCc1cnn(-c2ccc(-c3cn(-c4cc(OC)cc(OC)c4)nn3)cc2)c1C(F)(F)F.O=C=O
InChIInChI=1S/C22H20F3N5O2.CO2/c1-4-14-12-26-30(21(14)22(23,24)25)16-7-5-15(6-8-16)20-13-29(28-27-20)17-9-18(31-2)11-19(10-17)32-3;2-1-3/h5-13H,4H2,1-3H3;
InChIKeyLILXVIGIBWACMJ-UHFFFAOYSA-N
MW487.44 g/mol
LogP4.13
Rot. Bonds6

About carbon dioxide;1-(3,5-dimethoxyphenyl)-4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazole

carbon dioxide;1-(3,5-dimethoxyphenyl)-4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazole (PubChem CID 159360458) has the molecular formula C23H20F3N5O4 and a molecular weight of 487.44 g/mol. Its IUPAC name is carbon dioxide;1-(3,5-dimethoxyphenyl)-4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazole.

Molecular Properties

Compound Namecarbon dioxide;1-(3,5-dimethoxyphenyl)-4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazole
PubChem CID159360458
Molecular FormulaC23H20F3N5O4
Molecular Weight487.44 g/mol
Exact Mass487.15
IUPAC Namecarbon dioxide;1-(3,5-dimethoxyphenyl)-4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazole
SMILESCCc1cnn(-c2ccc(-c3cn(-c4cc(OC)cc(OC)c4)nn3)cc2)c1C(F)(F)F.O=C=O
InChIInChI=1S/C22H20F3N5O2.CO2/c1-4-14-12-26-30(21(14)22(23,24)25)16-7-5-15(6-8-16)20-13-29(28-27-20)17-9-18(31-2)11-19(10-17)32-3;2-1-3/h5-13H,4H2,1-3H3;
InChIKeyLILXVIGIBWACMJ-UHFFFAOYSA-N
XLogP4.13
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze carbon dioxide;1-(3,5-dimethoxyphenyl)-4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-1-(4-ethynylphenyl)-5-(trifluoromethyl)pyrazole
CID 153436157
1-[4-(1-pyridin-4-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 155432995
2-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethynyl-trimethylsilane
CID 153436168
4-(4-methoxyphenyl)-1-(4-methylphenyl)triazole
CID 141476610
4-[4-(4-methoxyphenyl)triazol-1-yl]pyridine-2,6-dicarboxylic acid
CID 89482650
4-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole
CID 11667722
1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonitrile
CID 1479393
2-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetic acid
CID 82527752
5-[4-(3,5-dimethoxyphenyl)triazol-1-yl]-2-hydroxy-N-[2-(trifluoromethyl)phenyl]benzamide
CID 118710416
4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(4-phenoxyphenyl)triazole
CID 159194219
4-[1-(3-methoxyphenyl)triazol-4-yl]phenol
CID 156521583
4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-phenyltriazole
CID 160878289

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-(3,5-dimethoxyphenyl)-4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazole?
The IUPAC name of carbon dioxide;1-(3,5-dimethoxyphenyl)-4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazole (CID 159360458) is carbon dioxide;1-(3,5-dimethoxyphenyl)-4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazole.
What is the SMILES notation for carbon dioxide;1-(3,5-dimethoxyphenyl)-4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazole?
The canonical SMILES for carbon dioxide;1-(3,5-dimethoxyphenyl)-4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazole is CCc1cnn(-c2ccc(-c3cn(-c4cc(OC)cc(OC)c4)nn3)cc2)c1C(F)(F)F.O=C=O.
What is the InChIKey of carbon dioxide;1-(3,5-dimethoxyphenyl)-4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazole?
The InChIKey is LILXVIGIBWACMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2.CO2/c1-4-14-12-26-30(21(14)22(23,24)25)16-7-5-15(6-8-16)20-13-29(28-27-20)17-9-18(31-2)11-19(10-17)32-3;2-1-3/h5-13H,4H2,1-3H3;.
What are the key properties of carbon dioxide;1-(3,5-dimethoxyphenyl)-4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazole?
carbon dioxide;1-(3,5-dimethoxyphenyl)-4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazole has a molecular weight of 487.44 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1-(3,5-dimethoxyphenyl)-4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazole is sourced from PubChem (CID 159360458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).