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

C20H17BrF2N4O2 — CID 10412049

IUPACN-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
SMILESCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1n[nH]c(-c2ccccc2)c1Br
InChIInChI=1S/C20H17BrF2N4O2/c1-11(24-16(28)9-12-7-14(22)10-15(23)8-12)20(29)25-19-17(21)18(26-27-19)13-5-3-2-4-6-13/h2-8,10-11H,9H2,1H3,(H,24,28)(H2,25,26,27,29)
InChIKeyPBIFQBZUWMARHU-UHFFFAOYSA-N
MW463.28 g/mol
LogP3.80
Rot. Bonds6

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

N-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide (PubChem CID 10412049) has the molecular formula C20H17BrF2N4O2 and a molecular weight of 463.28 g/mol. Its IUPAC name is N-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
PubChem CID10412049
Molecular FormulaC20H17BrF2N4O2
Molecular Weight463.28 g/mol
Exact Mass462.05
IUPAC NameN-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
SMILESCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1n[nH]c(-c2ccccc2)c1Br
InChIInChI=1S/C20H17BrF2N4O2/c1-11(24-16(28)9-12-7-14(22)10-15(23)8-12)20(29)25-19-17(21)18(26-27-19)13-5-3-2-4-6-13/h2-8,10-11H,9H2,1H3,(H,24,28)(H2,25,26,27,29)
InChIKeyPBIFQBZUWMARHU-UHFFFAOYSA-N
XLogP3.80
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.28
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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]propanamide?
The IUPAC name of N-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide (CID 10412049) is N-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide.
What is the SMILES notation for N-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
The canonical SMILES for N-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide is CC(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]propanamide?
The InChIKey is PBIFQBZUWMARHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF2N4O2/c1-11(24-16(28)9-12-7-14(22)10-15(23)8-12)20(29)25-19-17(21)18(26-27-19)13-5-3-2-4-6-13/h2-8,10-11H,9H2,1H3,(H,24,28)(H2,25,26,27,29).
What are the key properties of N-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
N-(4-bromo-5-phenyl-1H-pyrazol-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide has a molecular weight of 463.28 g/mol, XLogP of 3.80, 6 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]propanamide is sourced from PubChem (CID 10412049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).