N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)butanamide

C21H21BrFN3O — CID 56535885

IUPACN-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)butanamide
SMILESCc1nn(C)c(NC(=O)CC(C)c2ccc(F)cc2)c1-c1ccc(Br)cc1
InChIInChI=1S/C21H21BrFN3O/c1-13(15-6-10-18(23)11-7-15)12-19(27)24-21-20(14(2)25-26(21)3)16-4-8-17(22)9-5-16/h4-11,13H,12H2,1-3H3,(H,24,27)
InChIKeyURFHSTNXAAIPLY-UHFFFAOYSA-N
MW430.32 g/mol
LogP5.43
Rot. Bonds5

About N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)butanamide

N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)butanamide (PubChem CID 56535885) has the molecular formula C21H21BrFN3O and a molecular weight of 430.32 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)butanamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)butanamide
PubChem CID56535885
Molecular FormulaC21H21BrFN3O
Molecular Weight430.32 g/mol
Exact Mass429.09
IUPAC NameN-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)butanamide
SMILESCc1nn(C)c(NC(=O)CC(C)c2ccc(F)cc2)c1-c1ccc(Br)cc1
InChIInChI=1S/C21H21BrFN3O/c1-13(15-6-10-18(23)11-7-15)12-19(27)24-21-20(14(2)25-26(21)3)16-4-8-17(22)9-5-16/h4-11,13H,12H2,1-3H3,(H,24,27)
InChIKeyURFHSTNXAAIPLY-UHFFFAOYSA-N
XLogP5.43
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.32
LogP ≤ 55.43
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)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)butanamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)butanamide (CID 56535885) is N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)butanamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)butanamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)butanamide is Cc1nn(C)c(NC(=O)CC(C)c2ccc(F)cc2)c1-c1ccc(Br)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)butanamide?
The InChIKey is URFHSTNXAAIPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN3O/c1-13(15-6-10-18(23)11-7-15)12-19(27)24-21-20(14(2)25-26(21)3)16-4-8-17(22)9-5-16/h4-11,13H,12H2,1-3H3,(H,24,27).
What are the key properties of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)butanamide?
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)butanamide has a molecular weight of 430.32 g/mol, XLogP of 5.43, 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)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)butanamide is sourced from PubChem (CID 56535885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).