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

C21H17F6N3O2 — CID 151327855

IUPACN-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1nn(C(C)c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)C=Cc1ccco1
InChIInChI=1S/C21H17F6N3O2/c1-12-18(28-19(31)8-6-15-4-3-9-32-15)11-30(29-12)13(2)16-7-5-14(20(22,23)24)10-17(16)21(25,26)27/h3-11,13H,1-2H3,(H,28,31)
InChIKeyOHUYLJQUEWJALY-UHFFFAOYSA-N
MW457.37 g/mol
LogP6.08
Rot. Bonds5

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

N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 151327855) has the molecular formula C21H17F6N3O2 and a molecular weight of 457.37 g/mol. Its IUPAC name is N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
PubChem CID151327855
Molecular FormulaC21H17F6N3O2
Molecular Weight457.37 g/mol
Exact Mass457.12
IUPAC NameN-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1nn(C(C)c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)C=Cc1ccco1
InChIInChI=1S/C21H17F6N3O2/c1-12-18(28-19(31)8-6-15-4-3-9-32-15)11-30(29-12)13(2)16-7-5-14(20(22,23)24)10-17(16)21(25,26)27/h3-11,13H,1-2H3,(H,28,31)
InChIKeyOHUYLJQUEWJALY-UHFFFAOYSA-N
XLogP6.08
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.37
LogP ≤ 56.08
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 N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide (CID 151327855) is N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide is Cc1nn(C(C)c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)C=Cc1ccco1.
What is the InChIKey of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is OHUYLJQUEWJALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O2/c1-12-18(28-19(31)8-6-15-4-3-9-32-15)11-30(29-12)13(2)16-7-5-14(20(22,23)24)10-17(16)21(25,26)27/h3-11,13H,1-2H3,(H,28,31).
What are the key properties of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 457.37 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 151327855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).