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

C20H17F8N5O2 — CID 177050777

IUPAC1,3-bis(trifluoromethyl)pyrazole-4-carboxamide;2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESCC(F)(F)c1cc(-c2nc3c(o2)CCCC3)ccn1.NC(=O)c1cn(C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C14H14F2N2O.C6H3F6N3O/c1-14(15,16)12-8-9(6-7-17-12)13-18-10-4-2-3-5-11(10)19-13;7-5(8,9)3-2(4(13)16)1-15(14-3)6(10,11)12/h6-8H,2-5H2,1H3;1H,(H2,13,16)
InChIKeyJPAKIZNRCUTFTQ-UHFFFAOYSA-N
MW511.37 g/mol
LogP5.20
Rot. Bonds3

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

1,3-bis(trifluoromethyl)pyrazole-4-carboxamide;2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 177050777) has the molecular formula C20H17F8N5O2 and a molecular weight of 511.37 g/mol. Its IUPAC name is 1,3-bis(trifluoromethyl)pyrazole-4-carboxamide;2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name1,3-bis(trifluoromethyl)pyrazole-4-carboxamide;2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
PubChem CID177050777
Molecular FormulaC20H17F8N5O2
Molecular Weight511.37 g/mol
Exact Mass511.13
IUPAC Name1,3-bis(trifluoromethyl)pyrazole-4-carboxamide;2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESCC(F)(F)c1cc(-c2nc3c(o2)CCCC3)ccn1.NC(=O)c1cn(C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C14H14F2N2O.C6H3F6N3O/c1-14(15,16)12-8-9(6-7-17-12)13-18-10-4-2-3-5-11(10)19-13;7-5(8,9)3-2(4(13)16)1-15(14-3)6(10,11)12/h6-8H,2-5H2,1H3;1H,(H2,13,16)
InChIKeyJPAKIZNRCUTFTQ-UHFFFAOYSA-N
XLogP5.20
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.37
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(trifluoromethyl)pyrazole-4-carboxamide;2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The IUPAC name of 1,3-bis(trifluoromethyl)pyrazole-4-carboxamide;2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole (CID 177050777) is 1,3-bis(trifluoromethyl)pyrazole-4-carboxamide;2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole.
What is the SMILES notation for 1,3-bis(trifluoromethyl)pyrazole-4-carboxamide;2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The canonical SMILES for 1,3-bis(trifluoromethyl)pyrazole-4-carboxamide;2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole is CC(F)(F)c1cc(-c2nc3c(o2)CCCC3)ccn1.NC(=O)c1cn(C(F)(F)F)nc1C(F)(F)F.
What is the InChIKey of 1,3-bis(trifluoromethyl)pyrazole-4-carboxamide;2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The InChIKey is JPAKIZNRCUTFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O.C6H3F6N3O/c1-14(15,16)12-8-9(6-7-17-12)13-18-10-4-2-3-5-11(10)19-13;7-5(8,9)3-2(4(13)16)1-15(14-3)6(10,11)12/h6-8H,2-5H2,1H3;1H,(H2,13,16).
What are the key properties of 1,3-bis(trifluoromethyl)pyrazole-4-carboxamide;2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
1,3-bis(trifluoromethyl)pyrazole-4-carboxamide;2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole has a molecular weight of 511.37 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(trifluoromethyl)pyrazole-4-carboxamide;2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 177050777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).