N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-thiophen-3-ylprop-2-enamide

C19H18FN3OS — CID 71897876

IUPACN-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-thiophen-3-ylprop-2-enamide
SMILESCc1c(C(C)NC(=O)C=Cc2ccsc2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C19H18FN3OS/c1-13(22-19(24)8-3-15-9-10-25-12-15)18-11-21-23(14(18)2)17-6-4-16(20)5-7-17/h3-13H,1-2H3,(H,22,24)
InChIKeyLUQJGMWEMBECPE-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.27
Rot. Bonds5

About N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-thiophen-3-ylprop-2-enamide

N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-thiophen-3-ylprop-2-enamide (PubChem CID 71897876) has the molecular formula C19H18FN3OS and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-thiophen-3-ylprop-2-enamide.

Molecular Properties

Compound NameN-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-thiophen-3-ylprop-2-enamide
PubChem CID71897876
Molecular FormulaC19H18FN3OS
Molecular Weight355.44 g/mol
Exact Mass355.12
IUPAC NameN-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-thiophen-3-ylprop-2-enamide
SMILESCc1c(C(C)NC(=O)C=Cc2ccsc2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C19H18FN3OS/c1-13(22-19(24)8-3-15-9-10-25-12-15)18-11-21-23(14(18)2)17-6-4-16(20)5-7-17/h3-13H,1-2H3,(H,22,24)
InChIKeyLUQJGMWEMBECPE-UHFFFAOYSA-N
XLogP4.27
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.27
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-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-thiophen-3-ylprop-2-enamide?
The IUPAC name of N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-thiophen-3-ylprop-2-enamide (CID 71897876) is N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-thiophen-3-ylprop-2-enamide.
What is the SMILES notation for N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-thiophen-3-ylprop-2-enamide?
The canonical SMILES for N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-thiophen-3-ylprop-2-enamide is Cc1c(C(C)NC(=O)C=Cc2ccsc2)cnn1-c1ccc(F)cc1.
What is the InChIKey of N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-thiophen-3-ylprop-2-enamide?
The InChIKey is LUQJGMWEMBECPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3OS/c1-13(22-19(24)8-3-15-9-10-25-12-15)18-11-21-23(14(18)2)17-6-4-16(20)5-7-17/h3-13H,1-2H3,(H,22,24).
What are the key properties of N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-thiophen-3-ylprop-2-enamide?
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-thiophen-3-ylprop-2-enamide has a molecular weight of 355.44 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-thiophen-3-ylprop-2-enamide is sourced from PubChem (CID 71897876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).