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

C22H16F3N5O4 — CID 159307081

IUPACcarbon dioxide;4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
SMILESCCc1cnn(-c2ccc(-n3cc(-c4ccc(C(=O)O)cc4)nn3)cc2)c1C(F)(F)F.O=C=O
InChIInChI=1S/C21H16F3N5O2.CO2/c1-2-13-11-25-29(19(13)21(22,23)24)17-9-7-16(8-10-17)28-12-18(26-27-28)14-3-5-15(6-4-14)20(30)31;2-1-3/h3-12H,2H2,1H3,(H,30,31);
InChIKeyLCAZFMZPBIEKRM-UHFFFAOYSA-N
MW471.40 g/mol
LogP3.82
Rot. Bonds5

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

carbon dioxide;4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid (PubChem CID 159307081) has the molecular formula C22H16F3N5O4 and a molecular weight of 471.40 g/mol. Its IUPAC name is carbon dioxide;4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Namecarbon dioxide;4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
PubChem CID159307081
Molecular FormulaC22H16F3N5O4
Molecular Weight471.40 g/mol
Exact Mass471.12
IUPAC Namecarbon dioxide;4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
SMILESCCc1cnn(-c2ccc(-n3cc(-c4ccc(C(=O)O)cc4)nn3)cc2)c1C(F)(F)F.O=C=O
InChIInChI=1S/C21H16F3N5O2.CO2/c1-2-13-11-25-29(19(13)21(22,23)24)17-9-7-16(8-10-17)28-12-18(26-27-28)14-3-5-15(6-4-14)20(30)31;2-1-3/h3-12H,2H2,1H3,(H,30,31);
InChIKeyLCAZFMZPBIEKRM-UHFFFAOYSA-N
XLogP3.82
TPSA119.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4'-carbamoyl-5-{4-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-1-yl}-[1,1'-biphenyl]-3-carboxylic acid
CID 134611896
4-[5-[1-(2,2,2-Trifluoroethyl)-5-isopropyl-1H-pyrazole-3-yl]-2-pyrrolyl]benzoic acid
CID 135779229
3-[1-[4-[4-Ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
CID 132211892
3-[4-(3-Aminoprop-1-ynyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585347
3-[4-(3-Aminopropyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585439
3-[4-(2-Amino-2-oxoethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585459
3-(4-Carboxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585624
3-(4-Methylphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 882303
3-(4-carbamoylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid;N,N-diethylethanamine
CID 145966170
4-[4-[4-[(E)-hydroxyiminomethyl]-1-phenylpyrazol-3-yl]-5-methyltriazol-1-yl]benzoic acid
CID 162665221
1-[3-[3-(Dimethylcarbamoyl)phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 168293617
4-[1-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
CID 132211926

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid?
The IUPAC name of carbon dioxide;4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid (CID 159307081) is carbon dioxide;4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for carbon dioxide;4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid?
The canonical SMILES for carbon dioxide;4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid is CCc1cnn(-c2ccc(-n3cc(-c4ccc(C(=O)O)cc4)nn3)cc2)c1C(F)(F)F.O=C=O.
What is the InChIKey of carbon dioxide;4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid?
The InChIKey is LCAZFMZPBIEKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2.CO2/c1-2-13-11-25-29(19(13)21(22,23)24)17-9-7-16(8-10-17)28-12-18(26-27-28)14-3-5-15(6-4-14)20(30)31;2-1-3/h3-12H,2H2,1H3,(H,30,31);.
What are the key properties of carbon dioxide;4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid?
carbon dioxide;4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid has a molecular weight of 471.40 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 159307081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).