2-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid

C14H11ClF3N5O3 — CID 19775942

IUPAC2-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnc2ccc(Oc3nn(C)c(C(F)(F)F)c3Cl)cc21
InChIInChI=1S/C14H11ClF3N5O3/c1-6(13(24)25)23-9-5-7(3-4-8(9)19-21-23)26-12-10(15)11(14(16,17)18)22(2)20-12/h3-6H,1-2H3,(H,24,25)
InChIKeyMZKIJHWKFPHZLU-UHFFFAOYSA-N
MW389.72 g/mol
LogP3.27
Rot. Bonds4

About 2-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid

2-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid (PubChem CID 19775942) has the molecular formula C14H11ClF3N5O3 and a molecular weight of 389.72 g/mol. Its IUPAC name is 2-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid
PubChem CID19775942
Molecular FormulaC14H11ClF3N5O3
Molecular Weight389.72 g/mol
Exact Mass389.05
IUPAC Name2-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnc2ccc(Oc3nn(C)c(C(F)(F)F)c3Cl)cc21
InChIInChI=1S/C14H11ClF3N5O3/c1-6(13(24)25)23-9-5-7(3-4-8(9)19-21-23)26-12-10(15)11(14(16,17)18)22(2)20-12/h3-6H,1-2H3,(H,24,25)
InChIKeyMZKIJHWKFPHZLU-UHFFFAOYSA-N
XLogP3.27
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.72
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-[4-Bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propan-1-ol
CID 19775928
2-[6-[1,4-Dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid
CID 19775931
Ethyl 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate
CID 19775935
2-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-2-yl]propanoic acid
CID 19775937
Ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-2-yl]propanoate
CID 19775938
Ethyl 2-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate
CID 19775940
2-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]-N-methylpropanamide
CID 21686193
2-[6-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanenitrile
CID 21686198
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2H-benzotriazole
CID 21686199
Ethyl 2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-2-yl]propanoate
CID 54124121
2-[6-(4-chloro-1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy) benzotriazol-1-yl]-propan-1-ol
CID 54269281
2-[6-[5-Chloro-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanamide
CID 140364753

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid?
The IUPAC name of 2-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid (CID 19775942) is 2-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid?
The canonical SMILES for 2-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid is CC(C(=O)O)n1nnc2ccc(Oc3nn(C)c(C(F)(F)F)c3Cl)cc21.
What is the InChIKey of 2-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid?
The InChIKey is MZKIJHWKFPHZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N5O3/c1-6(13(24)25)23-9-5-7(3-4-8(9)19-21-23)26-12-10(15)11(14(16,17)18)22(2)20-12/h3-6H,1-2H3,(H,24,25).
What are the key properties of 2-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid?
2-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid has a molecular weight of 389.72 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid is sourced from PubChem (CID 19775942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).