N-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pent-4-enamide

C22H19BrF2N4O2 — CID 91480999

IUPACN-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pent-4-enamide
SMILESC=CCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1n[nH]c(-c2ccccc2)c1Br
InChIInChI=1S/C22H19BrF2N4O2/c1-2-6-17(26-18(30)11-13-9-15(24)12-16(25)10-13)22(31)27-21-19(23)20(28-29-21)14-7-4-3-5-8-14/h2-5,7-10,12,17H,1,6,11H2,(H,26,30)(H2,27,28,29,31)
InChIKeyCNUFBCXEUPKDOG-UHFFFAOYSA-N
MW489.32 g/mol
LogP4.36
Rot. Bonds8

About N-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pent-4-enamide

N-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pent-4-enamide (PubChem CID 91480999) has the molecular formula C22H19BrF2N4O2 and a molecular weight of 489.32 g/mol. Its IUPAC name is N-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pent-4-enamide.

Molecular Properties

Compound NameN-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pent-4-enamide
PubChem CID91480999
Molecular FormulaC22H19BrF2N4O2
Molecular Weight489.32 g/mol
Exact Mass488.07
IUPAC NameN-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pent-4-enamide
SMILESC=CCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1n[nH]c(-c2ccccc2)c1Br
InChIInChI=1S/C22H19BrF2N4O2/c1-2-6-17(26-18(30)11-13-9-15(24)12-16(25)10-13)22(31)27-21-19(23)20(28-29-21)14-7-4-3-5-8-14/h2-5,7-10,12,17H,1,6,11H2,(H,26,30)(H2,27,28,29,31)
InChIKeyCNUFBCXEUPKDOG-UHFFFAOYSA-N
XLogP4.36
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pent-4-enamide?
The IUPAC name of N-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pent-4-enamide (CID 91480999) is N-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pent-4-enamide.
What is the SMILES notation for N-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pent-4-enamide?
The canonical SMILES for N-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pent-4-enamide is C=CCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1n[nH]c(-c2ccccc2)c1Br.
What is the InChIKey of N-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pent-4-enamide?
The InChIKey is CNUFBCXEUPKDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF2N4O2/c1-2-6-17(26-18(30)11-13-9-15(24)12-16(25)10-13)22(31)27-21-19(23)20(28-29-21)14-7-4-3-5-8-14/h2-5,7-10,12,17H,1,6,11H2,(H,26,30)(H2,27,28,29,31).
What are the key properties of N-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pent-4-enamide?
N-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pent-4-enamide has a molecular weight of 489.32 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pent-4-enamide is sourced from PubChem (CID 91480999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).