N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]cyclobutanecarboxamide

C20H15F6N3O2 — CID 2742771

IUPACN-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]cyclobutanecarboxamide
SMILESO=C(Nc1cc(-c2ccco2)nn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCC1
InChIInChI=1S/C20H15F6N3O2/c21-19(22,23)12-7-13(20(24,25)26)9-14(8-12)29-17(27-18(30)11-3-1-4-11)10-15(28-29)16-5-2-6-31-16/h2,5-11H,1,3-4H2,(H,27,30)
InChIKeyAYRCHFNSXHWIKH-UHFFFAOYSA-N
MW443.35 g/mol
LogP5.91
Rot. Bonds4

About N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]cyclobutanecarboxamide

N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]cyclobutanecarboxamide (PubChem CID 2742771) has the molecular formula C20H15F6N3O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]cyclobutanecarboxamide
PubChem CID2742771
Molecular FormulaC20H15F6N3O2
Molecular Weight443.35 g/mol
Exact Mass443.11
IUPAC NameN-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]cyclobutanecarboxamide
SMILESO=C(Nc1cc(-c2ccco2)nn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCC1
InChIInChI=1S/C20H15F6N3O2/c21-19(22,23)12-7-13(20(24,25)26)9-14(8-12)29-17(27-18(30)11-3-1-4-11)10-15(28-29)16-5-2-6-31-16/h2,5-11H,1,3-4H2,(H,27,30)
InChIKeyAYRCHFNSXHWIKH-UHFFFAOYSA-N
XLogP5.91
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.35
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]cyclobutanecarboxamide?
The IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]cyclobutanecarboxamide (CID 2742771) is N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]cyclobutanecarboxamide is O=C(Nc1cc(-c2ccco2)nn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCC1.
What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]cyclobutanecarboxamide?
The InChIKey is AYRCHFNSXHWIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N3O2/c21-19(22,23)12-7-13(20(24,25)26)9-14(8-12)29-17(27-18(30)11-3-1-4-11)10-15(28-29)16-5-2-6-31-16/h2,5-11H,1,3-4H2,(H,27,30).
What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]cyclobutanecarboxamide?
N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]cyclobutanecarboxamide has a molecular weight of 443.35 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]cyclobutanecarboxamide is sourced from PubChem (CID 2742771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).