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

C19H17F6N5O2 — CID 177050134

IUPAC1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESCn1nc(C(F)(F)F)cc1C(N)=O.FC(F)(F)c1cc(-c2nc3c(o2)CCCC3)ccn1
InChIInChI=1S/C13H11F3N2O.C6H6F3N3O/c14-13(15,16)11-7-8(5-6-17-11)12-18-9-3-1-2-4-10(9)19-12;1-12-3(5(10)13)2-4(11-12)6(7,8)9/h5-7H,1-4H2;2H,1H3,(H2,10,13)
InChIKeyMMRAXVMBRNNIPK-UHFFFAOYSA-N
MW461.37 g/mol
LogP4.17
Rot. Bonds2

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

1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 177050134) has the molecular formula C19H17F6N5O2 and a molecular weight of 461.37 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
PubChem CID177050134
Molecular FormulaC19H17F6N5O2
Molecular Weight461.37 g/mol
Exact Mass461.13
IUPAC Name1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESCn1nc(C(F)(F)F)cc1C(N)=O.FC(F)(F)c1cc(-c2nc3c(o2)CCCC3)ccn1
InChIInChI=1S/C13H11F3N2O.C6H6F3N3O/c14-13(15,16)11-7-8(5-6-17-11)12-18-9-3-1-2-4-10(9)19-12;1-12-3(5(10)13)2-4(11-12)6(7,8)9/h5-7H,1-4H2;2H,1H3,(H2,10,13)
InChIKeyMMRAXVMBRNNIPK-UHFFFAOYSA-N
XLogP4.17
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 54.17
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-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The IUPAC name of 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole (CID 177050134) is 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[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-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole is Cn1nc(C(F)(F)F)cc1C(N)=O.FC(F)(F)c1cc(-c2nc3c(o2)CCCC3)ccn1.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The InChIKey is MMRAXVMBRNNIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O.C6H6F3N3O/c14-13(15,16)11-7-8(5-6-17-11)12-18-9-3-1-2-4-10(9)19-12;1-12-3(5(10)13)2-4(11-12)6(7,8)9/h5-7H,1-4H2;2H,1H3,(H2,10,13).
What are the key properties of 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole has a molecular weight of 461.37 g/mol, XLogP of 4.17, 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-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 177050134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).