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

C15H13F3N5O3- — CID 19775933

IUPAC2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate
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)/p-1
InChIKeyJEQXDBUZNVEMPN-UHFFFAOYSA-M
MW368.30 g/mol
LogP1.60
Rot. Bonds4

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

2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate (PubChem CID 19775933) has the molecular formula C15H13F3N5O3- and a molecular weight of 368.30 g/mol. Its IUPAC name is 2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate.

Molecular Properties

Compound Name2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate
PubChem CID19775933
Molecular FormulaC15H13F3N5O3-
Molecular Weight368.30 g/mol
Exact Mass368.10
IUPAC Name2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate
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)/p-1
InChIKeyJEQXDBUZNVEMPN-UHFFFAOYSA-M
XLogP1.60
TPSA97.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]propanoate?
The IUPAC name of 2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate (CID 19775933) is 2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate.
What is the SMILES notation for 2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate?
The canonical SMILES for 2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate 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]propanoate?
The InChIKey is JEQXDBUZNVEMPN-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate?
2-[6-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate has a molecular weight of 368.30 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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]propanoate is sourced from PubChem (CID 19775933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).