N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide

C21H17F6N3O2 — CID 152625833

IUPACN-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1c(NC(=O)C=Cc2ccco2)cnn1C(C)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H17F6N3O2/c1-12(16-7-5-14(20(22,23)24)10-17(16)21(25,26)27)30-13(2)18(11-28-30)29-19(31)8-6-15-4-3-9-32-15/h3-12H,1-2H3,(H,29,31)
InChIKeyZCMLYBQNDPQHQE-UHFFFAOYSA-N
MW457.37 g/mol
LogP6.08
Rot. Bonds5

About N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide

N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 152625833) 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]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
PubChem CID152625833
Molecular FormulaC21H17F6N3O2
Molecular Weight457.37 g/mol
Exact Mass457.12
IUPAC NameN-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1c(NC(=O)C=Cc2ccco2)cnn1C(C)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H17F6N3O2/c1-12(16-7-5-14(20(22,23)24)10-17(16)21(25,26)27)30-13(2)18(11-28-30)29-19(31)8-6-15-4-3-9-32-15/h3-12H,1-2H3,(H,29,31)
InChIKeyZCMLYBQNDPQHQE-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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Related Compounds

N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide
CID 149015948
(E)-N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
CID 146870452
(E)-N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
CID 146870453
(E)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
CID 147026440
(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
CID 148953841
(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
CID 148957595
N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide
CID 149015949
(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
CID 149464476
N-(2-fluoro-5-((4-(1-methyl-1H-pyrazole-4-yl)benzyl)amino)phenyl)-3-(furan-2-yl)propanamide
CID 163286486
(E)-N-(2-fluoro-5-((4-(1-methyl-1H-pyrazol-4-yl)benzyl)amino)phenyl)-3-(furan-2-yl)acrylamide
CID 163286491
2-[(2,4-difluorophenoxy)methyl]-N-[(1-methyl-1H-pyrazol-5-yl)methyl]benzamide
CID 4775020
N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]-5-(2-furyl)-2-methyl-2H-1,2,6-thiadiazine-3-carboxamide 1,1-dioxide
CID 22515320

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide (CID 152625833) is N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-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]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide is Cc1c(NC(=O)C=Cc2ccco2)cnn1C(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is ZCMLYBQNDPQHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O2/c1-12(16-7-5-14(20(22,23)24)10-17(16)21(25,26)27)30-13(2)18(11-28-30)29-19(31)8-6-15-4-3-9-32-15/h3-12H,1-2H3,(H,29,31).
What are the key properties of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-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]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 152625833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).