(E)-N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide

C20H15F6N3O2 — CID 146870453

IUPAC(E)-N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)/C=C/c2ccco2)cn1
InChIInChI=1S/C20H15F6N3O2/c1-12(16-6-4-13(19(21,22)23)9-17(16)20(24,25)26)29-11-14(10-27-29)28-18(30)7-5-15-3-2-8-31-15/h2-12H,1H3,(H,28,30)/b7-5+/t12-/m0/s1
InChIKeySNXQTPFWFQHCKE-PZBABLGHSA-N
MW443.35 g/mol
LogP5.77
Rot. Bonds5

About (E)-N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide

(E)-N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 146870453) has the molecular formula C20H15F6N3O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is (E)-N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
PubChem CID146870453
Molecular FormulaC20H15F6N3O2
Molecular Weight443.35 g/mol
Exact Mass443.11
IUPAC Name(E)-N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)/C=C/c2ccco2)cn1
InChIInChI=1S/C20H15F6N3O2/c1-12(16-6-4-13(19(21,22)23)9-17(16)20(24,25)26)29-11-14(10-27-29)28-18(30)7-5-15-3-2-8-31-15/h2-12H,1H3,(H,28,30)/b7-5+/t12-/m0/s1
InChIKeySNXQTPFWFQHCKE-PZBABLGHSA-N
XLogP5.77
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.35
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide (CID 146870453) is (E)-N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide is C[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)/C=C/c2ccco2)cn1.
What is the InChIKey of (E)-N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is SNXQTPFWFQHCKE-PZBABLGHSA-N. The full InChI is InChI=1S/C20H15F6N3O2/c1-12(16-6-4-13(19(21,22)23)9-17(16)20(24,25)26)29-11-14(10-27-29)28-18(30)7-5-15-3-2-8-31-15/h2-12H,1H3,(H,28,30)/b7-5+/t12-/m0/s1.
What are the key properties of (E)-N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 443.35 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 146870453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).