1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole

C20H19F6N5O2 — CID 177050517

IUPAC1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESCc1cnc(C(F)(F)F)cc1-c1nc2c(o1)CCCC2.Cn1nc(C(F)(F)F)cc1C(N)=O
InChIInChI=1S/C14H13F3N2O.C6H6F3N3O/c1-8-7-18-12(14(15,16)17)6-9(8)13-19-10-4-2-3-5-11(10)20-13;1-12-3(5(10)13)2-4(11-12)6(7,8)9/h6-7H,2-5H2,1H3;2H,1H3,(H2,10,13)
InChIKeyTWYSLHMMWPVJDO-UHFFFAOYSA-N
MW475.39 g/mol
LogP4.48
Rot. Bonds2

About 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole

1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 177050517) has the molecular formula C20H19F6N5O2 and a molecular weight of 475.39 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
PubChem CID177050517
Molecular FormulaC20H19F6N5O2
Molecular Weight475.39 g/mol
Exact Mass475.14
IUPAC Name1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESCc1cnc(C(F)(F)F)cc1-c1nc2c(o1)CCCC2.Cn1nc(C(F)(F)F)cc1C(N)=O
InChIInChI=1S/C14H13F3N2O.C6H6F3N3O/c1-8-7-18-12(14(15,16)17)6-9(8)13-19-10-4-2-3-5-11(10)20-13;1-12-3(5(10)13)2-4(11-12)6(7,8)9/h6-7H,2-5H2,1H3;2H,1H3,(H2,10,13)
InChIKeyTWYSLHMMWPVJDO-UHFFFAOYSA-N
XLogP4.48
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The IUPAC name of 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole (CID 177050517) is 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole is Cc1cnc(C(F)(F)F)cc1-c1nc2c(o1)CCCC2.Cn1nc(C(F)(F)F)cc1C(N)=O.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The InChIKey is TWYSLHMMWPVJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O.C6H6F3N3O/c1-8-7-18-12(14(15,16)17)6-9(8)13-19-10-4-2-3-5-11(10)20-13;1-12-3(5(10)13)2-4(11-12)6(7,8)9/h6-7H,2-5H2,1H3;2H,1H3,(H2,10,13).
What are the key properties of 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole has a molecular weight of 475.39 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 177050517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).