N-[4-(4-bromophenyl)-3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-2-(2-fluorophenyl)acetamide

C20H17BrF3N3O — CID 58349751

IUPACN-[4-(4-bromophenyl)-3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-2-(2-fluorophenyl)acetamide
SMILESCn1nc(C(C)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)Cc1ccccc1F
InChIInChI=1S/C20H17BrF3N3O/c1-20(23,24)18-17(12-7-9-14(21)10-8-12)19(27(2)26-18)25-16(28)11-13-5-3-4-6-15(13)22/h3-10H,11H2,1-2H3,(H,25,28)
InChIKeyQKHVUKWWLXURKN-UHFFFAOYSA-N
MW452.27 g/mol
LogP5.28
Rot. Bonds5

About N-[4-(4-bromophenyl)-3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-2-(2-fluorophenyl)acetamide

N-[4-(4-bromophenyl)-3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-2-(2-fluorophenyl)acetamide (PubChem CID 58349751) has the molecular formula C20H17BrF3N3O and a molecular weight of 452.27 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-2-(2-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-2-(2-fluorophenyl)acetamide
PubChem CID58349751
Molecular FormulaC20H17BrF3N3O
Molecular Weight452.27 g/mol
Exact Mass451.05
IUPAC NameN-[4-(4-bromophenyl)-3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-2-(2-fluorophenyl)acetamide
SMILESCn1nc(C(C)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)Cc1ccccc1F
InChIInChI=1S/C20H17BrF3N3O/c1-20(23,24)18-17(12-7-9-14(21)10-8-12)19(27(2)26-18)25-16(28)11-13-5-3-4-6-15(13)22/h3-10H,11H2,1-2H3,(H,25,28)
InChIKeyQKHVUKWWLXURKN-UHFFFAOYSA-N
XLogP5.28
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.27
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-2-(2-fluorophenyl)acetamide?
The IUPAC name of N-[4-(4-bromophenyl)-3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-2-(2-fluorophenyl)acetamide (CID 58349751) is N-[4-(4-bromophenyl)-3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-2-(2-fluorophenyl)acetamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-2-(2-fluorophenyl)acetamide?
The canonical SMILES for N-[4-(4-bromophenyl)-3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-2-(2-fluorophenyl)acetamide is Cn1nc(C(C)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)Cc1ccccc1F.
What is the InChIKey of N-[4-(4-bromophenyl)-3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-2-(2-fluorophenyl)acetamide?
The InChIKey is QKHVUKWWLXURKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3N3O/c1-20(23,24)18-17(12-7-9-14(21)10-8-12)19(27(2)26-18)25-16(28)11-13-5-3-4-6-15(13)22/h3-10H,11H2,1-2H3,(H,25,28).
What are the key properties of N-[4-(4-bromophenyl)-3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-2-(2-fluorophenyl)acetamide?
N-[4-(4-bromophenyl)-3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-2-(2-fluorophenyl)acetamide has a molecular weight of 452.27 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 58349751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).