3-[5-methyl-1-(1,3-oxazol-2-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide

C20H15F3N6O3 — CID 118171732

IUPAC3-[5-methyl-1-(1,3-oxazol-2-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1c(-c2c(C(N)=O)nc3ccccc3c2C(N)=O)c(C(F)(F)F)nn1Cc1ncco1
InChIInChI=1S/C20H15F3N6O3/c1-9-13(17(20(21,22)23)28-29(9)8-12-26-6-7-32-12)15-14(18(24)30)10-4-2-3-5-11(10)27-16(15)19(25)31/h2-7H,8H2,1H3,(H2,24,30)(H2,25,31)
InChIKeyVNFPMJDXIVORMM-UHFFFAOYSA-N
MW444.37 g/mol
LogP2.66
Rot. Bonds5

About 3-[5-methyl-1-(1,3-oxazol-2-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide

3-[5-methyl-1-(1,3-oxazol-2-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 118171732) has the molecular formula C20H15F3N6O3 and a molecular weight of 444.37 g/mol. Its IUPAC name is 3-[5-methyl-1-(1,3-oxazol-2-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name3-[5-methyl-1-(1,3-oxazol-2-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID118171732
Molecular FormulaC20H15F3N6O3
Molecular Weight444.37 g/mol
Exact Mass444.12
IUPAC Name3-[5-methyl-1-(1,3-oxazol-2-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1c(-c2c(C(N)=O)nc3ccccc3c2C(N)=O)c(C(F)(F)F)nn1Cc1ncco1
InChIInChI=1S/C20H15F3N6O3/c1-9-13(17(20(21,22)23)28-29(9)8-12-26-6-7-32-12)15-14(18(24)30)10-4-2-3-5-11(10)27-16(15)19(25)31/h2-7H,8H2,1H3,(H2,24,30)(H2,25,31)
InChIKeyVNFPMJDXIVORMM-UHFFFAOYSA-N
XLogP2.66
TPSA142.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-1-(1,3-oxazol-2-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 3-[5-methyl-1-(1,3-oxazol-2-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 118171732) is 3-[5-methyl-1-(1,3-oxazol-2-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 3-[5-methyl-1-(1,3-oxazol-2-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 3-[5-methyl-1-(1,3-oxazol-2-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is Cc1c(-c2c(C(N)=O)nc3ccccc3c2C(N)=O)c(C(F)(F)F)nn1Cc1ncco1.
What is the InChIKey of 3-[5-methyl-1-(1,3-oxazol-2-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is VNFPMJDXIVORMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O3/c1-9-13(17(20(21,22)23)28-29(9)8-12-26-6-7-32-12)15-14(18(24)30)10-4-2-3-5-11(10)27-16(15)19(25)31/h2-7H,8H2,1H3,(H2,24,30)(H2,25,31).
What are the key properties of 3-[5-methyl-1-(1,3-oxazol-2-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
3-[5-methyl-1-(1,3-oxazol-2-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 444.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-1-(1,3-oxazol-2-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 118171732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).