carbon dioxide;3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol

C21H16F3N5O3 — CID 161005877

IUPACcarbon dioxide;3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol
SMILESCCc1cnn(-c2ccc(-c3cn(-c4cccc(O)c4)nn3)cc2)c1C(F)(F)F.O=C=O
InChIInChI=1S/C20H16F3N5O.CO2/c1-2-13-11-24-28(19(13)20(21,22)23)15-8-6-14(7-9-15)18-12-27(26-25-18)16-4-3-5-17(29)10-16;2-1-3/h3-12,29H,2H2,1H3;
InChIKeyTWMLDOQGBIZMAP-UHFFFAOYSA-N
MW443.39 g/mol
LogP3.82
Rot. Bonds4

About carbon dioxide;3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol

carbon dioxide;3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol (PubChem CID 161005877) has the molecular formula C21H16F3N5O3 and a molecular weight of 443.39 g/mol. Its IUPAC name is carbon dioxide;3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol.

Molecular Properties

Compound Namecarbon dioxide;3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol
PubChem CID161005877
Molecular FormulaC21H16F3N5O3
Molecular Weight443.39 g/mol
Exact Mass443.12
IUPAC Namecarbon dioxide;3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol
SMILESCCc1cnn(-c2ccc(-c3cn(-c4cccc(O)c4)nn3)cc2)c1C(F)(F)F.O=C=O
InChIInChI=1S/C20H16F3N5O.CO2/c1-2-13-11-24-28(19(13)20(21,22)23)15-8-6-14(7-9-15)18-12-27(26-25-18)16-4-3-5-17(29)10-16;2-1-3/h3-12,29H,2H2,1H3;
InChIKeyTWMLDOQGBIZMAP-UHFFFAOYSA-N
XLogP3.82
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze carbon dioxide;3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol 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

3-[4-(4-hydroxyphenyl)-1H-1,2,3-triazol-1-yl]phenol
CID 44585931
3-[4-Methyl-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol
CID 146433270
3-[1-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]phenol
CID 132211834
4-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(3,5-dimethoxyphenyl)triazole
CID 132211947
Ethyl 1-[4-[1-(3-methoxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211988
4-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(3-methoxyphenyl)triazole
CID 132211997
4-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(3,4-dimethoxyphenyl)triazole
CID 132212150
Ethyl 1-[4-[1-(3-hydroxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132224453
1-(3-Hydroxyphenyl)-6-(2-methylpyrazol-3-yl)benzotriazole-4-carbonitrile
CID 155511330
3-[4-Ethenyl-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol
CID 155553296
3-[4-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol
CID 145955949
3-[6-(2-Methylpyrazol-3-yl)benzotriazol-1-yl]phenol
CID 155511705

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol?
The IUPAC name of carbon dioxide;3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol (CID 161005877) is carbon dioxide;3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol.
What is the SMILES notation for carbon dioxide;3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol?
The canonical SMILES for carbon dioxide;3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol is CCc1cnn(-c2ccc(-c3cn(-c4cccc(O)c4)nn3)cc2)c1C(F)(F)F.O=C=O.
What is the InChIKey of carbon dioxide;3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol?
The InChIKey is TWMLDOQGBIZMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O.CO2/c1-2-13-11-24-28(19(13)20(21,22)23)15-8-6-14(7-9-15)18-12-27(26-25-18)16-4-3-5-17(29)10-16;2-1-3/h3-12,29H,2H2,1H3;.
What are the key properties of carbon dioxide;3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol?
carbon dioxide;3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol has a molecular weight of 443.39 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol is sourced from PubChem (CID 161005877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).