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

C19H13F6N3O2 — CID 151501207

IUPACN-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccco1)Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C19H13F6N3O2/c20-18(21,22)13-4-3-12(16(8-13)19(23,24)25)10-28-11-14(9-26-28)27-17(29)6-5-15-2-1-7-30-15/h1-9,11H,10H2,(H,27,29)
InChIKeyPQLSGYZVOVHLSH-UHFFFAOYSA-N
MW429.32 g/mol
LogP5.21
Rot. Bonds5

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

N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 151501207) has the molecular formula C19H13F6N3O2 and a molecular weight of 429.32 g/mol. Its IUPAC name is N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
PubChem CID151501207
Molecular FormulaC19H13F6N3O2
Molecular Weight429.32 g/mol
Exact Mass429.09
IUPAC NameN-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccco1)Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C19H13F6N3O2/c20-18(21,22)13-4-3-12(16(8-13)19(23,24)25)10-28-11-14(9-26-28)27-17(29)6-5-15-2-1-7-30-15/h1-9,11H,10H2,(H,27,29)
InChIKeyPQLSGYZVOVHLSH-UHFFFAOYSA-N
XLogP5.21
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.32
LogP ≤ 55.21
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-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide (CID 151501207) is N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide is O=C(C=Cc1ccco1)Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1.
What is the InChIKey of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is PQLSGYZVOVHLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N3O2/c20-18(21,22)13-4-3-12(16(8-13)19(23,24)25)10-28-11-14(9-26-28)27-17(29)6-5-15-2-1-7-30-15/h1-9,11H,10H2,(H,27,29).
What are the key properties of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 429.32 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 151501207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).