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

C15H14F3N5O3 — CID 19775931

IUPAC2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid
SMILESCc1c(Oc2ccc3nnn(C(C)C(=O)O)c3c2)nn(C)c1C(F)(F)F
InChIInChI=1S/C15H14F3N5O3/c1-7-12(15(16,17)18)22(3)20-13(7)26-9-4-5-10-11(6-9)23(21-19-10)8(2)14(24)25/h4-6,8H,1-3H3,(H,24,25)
InChIKeyJEQXDBUZNVEMPN-UHFFFAOYSA-N
MW369.30 g/mol
LogP2.93
Rot. Bonds4

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

2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid (PubChem CID 19775931) has the molecular formula C15H14F3N5O3 and a molecular weight of 369.30 g/mol. Its IUPAC name is 2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid
PubChem CID19775931
Molecular FormulaC15H14F3N5O3
Molecular Weight369.30 g/mol
Exact Mass369.10
IUPAC Name2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid
SMILESCc1c(Oc2ccc3nnn(C(C)C(=O)O)c3c2)nn(C)c1C(F)(F)F
InChIInChI=1S/C15H14F3N5O3/c1-7-12(15(16,17)18)22(3)20-13(7)26-9-4-5-10-11(6-9)23(21-19-10)8(2)14(24)25/h4-6,8H,1-3H3,(H,24,25)
InChIKeyJEQXDBUZNVEMPN-UHFFFAOYSA-N
XLogP2.93
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid?
The IUPAC name of 2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid (CID 19775931) is 2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid?
The canonical SMILES for 2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid is Cc1c(Oc2ccc3nnn(C(C)C(=O)O)c3c2)nn(C)c1C(F)(F)F.
What is the InChIKey of 2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid?
The InChIKey is JEQXDBUZNVEMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O3/c1-7-12(15(16,17)18)22(3)20-13(7)26-9-4-5-10-11(6-9)23(21-19-10)8(2)14(24)25/h4-6,8H,1-3H3,(H,24,25).
What are the key properties of 2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid?
2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid has a molecular weight of 369.30 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoic acid is sourced from PubChem (CID 19775931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).