N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C13H13F3N4O2 — CID 19583780

IUPACN-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(Nc1cnn(CC(F)(F)F)c1)c1noc2c1CCCC2
InChIInChI=1S/C13H13F3N4O2/c14-13(15,16)7-20-6-8(5-17-20)18-12(21)11-9-3-1-2-4-10(9)22-19-11/h5-6H,1-4,7H2,(H,18,21)
InChIKeySFPPZBMTCUPXAA-UHFFFAOYSA-N
MW314.27 g/mol
LogP2.56
Rot. Bonds3

About N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 19583780) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID19583780
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC NameN-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(Nc1cnn(CC(F)(F)F)c1)c1noc2c1CCCC2
InChIInChI=1S/C13H13F3N4O2/c14-13(15,16)7-20-6-8(5-17-20)18-12(21)11-9-3-1-2-4-10(9)22-19-11/h5-6H,1-4,7H2,(H,18,21)
InChIKeySFPPZBMTCUPXAA-UHFFFAOYSA-N
XLogP2.56
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 19583780) is N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is O=C(Nc1cnn(CC(F)(F)F)c1)c1noc2c1CCCC2.
What is the InChIKey of N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is SFPPZBMTCUPXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c14-13(15,16)7-20-6-8(5-17-20)18-12(21)11-9-3-1-2-4-10(9)22-19-11/h5-6H,1-4,7H2,(H,18,21).
What are the key properties of N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 314.27 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 19583780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).