5-tert-butyl-N-[1-[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide

C23H23F3N4O2 — CID 70655876

IUPAC5-tert-butyl-N-[1-[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide
SMILESCC(Cc1ccc(-c2ccc(C#N)c(C(F)(F)F)c2)o1)NC(=O)c1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C23H23F3N4O2/c1-13(28-21(31)18-11-20(30-29-18)22(2,3)4)9-16-7-8-19(32-16)14-5-6-15(12-27)17(10-14)23(24,25)26/h5-8,10-11,13H,9H2,1-4H3,(H,28,31)(H,29,30)
InChIKeyPMMJTMHBNKBNBT-UHFFFAOYSA-N
MW444.46 g/mol
LogP5.22
Rot. Bonds5

About 5-tert-butyl-N-[1-[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[1-[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide (PubChem CID 70655876) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is 5-tert-butyl-N-[1-[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[1-[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide
PubChem CID70655876
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name5-tert-butyl-N-[1-[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide
SMILESCC(Cc1ccc(-c2ccc(C#N)c(C(F)(F)F)c2)o1)NC(=O)c1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C23H23F3N4O2/c1-13(28-21(31)18-11-20(30-29-18)22(2,3)4)9-16-7-8-19(32-16)14-5-6-15(12-27)17(10-14)23(24,25)26/h5-8,10-11,13H,9H2,1-4H3,(H,28,31)(H,29,30)
InChIKeyPMMJTMHBNKBNBT-UHFFFAOYSA-N
XLogP5.22
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[1-[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[1-[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide (CID 70655876) is 5-tert-butyl-N-[1-[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[1-[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[1-[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide is CC(Cc1ccc(-c2ccc(C#N)c(C(F)(F)F)c2)o1)NC(=O)c1cc(C(C)(C)C)[nH]n1.
What is the InChIKey of 5-tert-butyl-N-[1-[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is PMMJTMHBNKBNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-13(28-21(31)18-11-20(30-29-18)22(2,3)4)9-16-7-8-19(32-16)14-5-6-15(12-27)17(10-14)23(24,25)26/h5-8,10-11,13H,9H2,1-4H3,(H,28,31)(H,29,30).
What are the key properties of 5-tert-butyl-N-[1-[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[1-[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[1-[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 70655876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).