4-bromo-1-butyl-5-(4-fluorophenyl)-3-methylpyrazole

C14H16BrFN2 — CID 59281455

IUPAC4-bromo-1-butyl-5-(4-fluorophenyl)-3-methylpyrazole
SMILESCCCCn1nc(C)c(Br)c1-c1ccc(F)cc1
InChIInChI=1S/C14H16BrFN2/c1-3-4-9-18-14(13(15)10(2)17-18)11-5-7-12(16)8-6-11/h5-8H,3-4,9H2,1-2H3
InChIKeyDRNKSWVCKMIETP-UHFFFAOYSA-N
MW311.20 g/mol
LogP4.56
Rot. Bonds4

About 4-bromo-1-butyl-5-(4-fluorophenyl)-3-methylpyrazole

4-bromo-1-butyl-5-(4-fluorophenyl)-3-methylpyrazole (PubChem CID 59281455) has the molecular formula C14H16BrFN2 and a molecular weight of 311.20 g/mol. Its IUPAC name is 4-bromo-1-butyl-5-(4-fluorophenyl)-3-methylpyrazole.

Molecular Properties

Compound Name4-bromo-1-butyl-5-(4-fluorophenyl)-3-methylpyrazole
PubChem CID59281455
Molecular FormulaC14H16BrFN2
Molecular Weight311.20 g/mol
Exact Mass310.05
IUPAC Name4-bromo-1-butyl-5-(4-fluorophenyl)-3-methylpyrazole
SMILESCCCCn1nc(C)c(Br)c1-c1ccc(F)cc1
InChIInChI=1S/C14H16BrFN2/c1-3-4-9-18-14(13(15)10(2)17-18)11-5-7-12(16)8-6-11/h5-8H,3-4,9H2,1-2H3
InChIKeyDRNKSWVCKMIETP-UHFFFAOYSA-N
XLogP4.56
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-butyl-5-(4-fluorophenyl)-3-methylpyrazole?
The IUPAC name of 4-bromo-1-butyl-5-(4-fluorophenyl)-3-methylpyrazole (CID 59281455) is 4-bromo-1-butyl-5-(4-fluorophenyl)-3-methylpyrazole.
What is the SMILES notation for 4-bromo-1-butyl-5-(4-fluorophenyl)-3-methylpyrazole?
The canonical SMILES for 4-bromo-1-butyl-5-(4-fluorophenyl)-3-methylpyrazole is CCCCn1nc(C)c(Br)c1-c1ccc(F)cc1.
What is the InChIKey of 4-bromo-1-butyl-5-(4-fluorophenyl)-3-methylpyrazole?
The InChIKey is DRNKSWVCKMIETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2/c1-3-4-9-18-14(13(15)10(2)17-18)11-5-7-12(16)8-6-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 4-bromo-1-butyl-5-(4-fluorophenyl)-3-methylpyrazole?
4-bromo-1-butyl-5-(4-fluorophenyl)-3-methylpyrazole has a molecular weight of 311.20 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-butyl-5-(4-fluorophenyl)-3-methylpyrazole is sourced from PubChem (CID 59281455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).