[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 2,2-dimethylpropanoate

C19H18F3N5O3 — CID 57137441

IUPAC[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 2,2-dimethylpropanoate
SMILESCn1ncc(C(=O)c2ccc(-n3cncn3)cc2C(F)(F)F)c1OC(=O)C(C)(C)C
InChIInChI=1S/C19H18F3N5O3/c1-18(2,3)17(29)30-16-13(8-24-26(16)4)15(28)12-6-5-11(27-10-23-9-25-27)7-14(12)19(20,21)22/h5-10H,1-4H3
InChIKeyAXCFUIUOBOUKHB-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.20
Rot. Bonds4

About [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 2,2-dimethylpropanoate

[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 2,2-dimethylpropanoate (PubChem CID 57137441) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 2,2-dimethylpropanoate
PubChem CID57137441
Molecular FormulaC19H18F3N5O3
Molecular Weight421.38 g/mol
Exact Mass421.14
IUPAC Name[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 2,2-dimethylpropanoate
SMILESCn1ncc(C(=O)c2ccc(-n3cncn3)cc2C(F)(F)F)c1OC(=O)C(C)(C)C
InChIInChI=1S/C19H18F3N5O3/c1-18(2,3)17(29)30-16-13(8-24-26(16)4)15(28)12-6-5-11(27-10-23-9-25-27)7-14(12)19(20,21)22/h5-10H,1-4H3
InChIKeyAXCFUIUOBOUKHB-UHFFFAOYSA-N
XLogP3.20
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 2,2-dimethylpropanoate?
The IUPAC name of [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 2,2-dimethylpropanoate (CID 57137441) is [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 2,2-dimethylpropanoate is Cn1ncc(C(=O)c2ccc(-n3cncn3)cc2C(F)(F)F)c1OC(=O)C(C)(C)C.
What is the InChIKey of [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 2,2-dimethylpropanoate?
The InChIKey is AXCFUIUOBOUKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3/c1-18(2,3)17(29)30-16-13(8-24-26(16)4)15(28)12-6-5-11(27-10-23-9-25-27)7-14(12)19(20,21)22/h5-10H,1-4H3.
What are the key properties of [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 2,2-dimethylpropanoate?
[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 2,2-dimethylpropanoate has a molecular weight of 421.38 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 57137441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).