4-[4-bromo-5-butan-2-yl-3-(4-fluorophenyl)pyrazol-1-yl]-N-phenylpyridin-2-amine

C24H22BrFN4 — CID 21075647

IUPAC4-[4-bromo-5-butan-2-yl-3-(4-fluorophenyl)pyrazol-1-yl]-N-phenylpyridin-2-amine
SMILESCCC(C)c1c(Br)c(-c2ccc(F)cc2)nn1-c1ccnc(Nc2ccccc2)c1
InChIInChI=1S/C24H22BrFN4/c1-3-16(2)24-22(25)23(17-9-11-18(26)12-10-17)29-30(24)20-13-14-27-21(15-20)28-19-7-5-4-6-8-19/h4-16H,3H2,1-2H3,(H,27,28)
InChIKeyAVNMOXRFWFBOIL-UHFFFAOYSA-N
MW465.37 g/mol
LogP7.09
Rot. Bonds6

About 4-[4-bromo-5-butan-2-yl-3-(4-fluorophenyl)pyrazol-1-yl]-N-phenylpyridin-2-amine

4-[4-bromo-5-butan-2-yl-3-(4-fluorophenyl)pyrazol-1-yl]-N-phenylpyridin-2-amine (PubChem CID 21075647) has the molecular formula C24H22BrFN4 and a molecular weight of 465.37 g/mol. Its IUPAC name is 4-[4-bromo-5-butan-2-yl-3-(4-fluorophenyl)pyrazol-1-yl]-N-phenylpyridin-2-amine.

Molecular Properties

Compound Name4-[4-bromo-5-butan-2-yl-3-(4-fluorophenyl)pyrazol-1-yl]-N-phenylpyridin-2-amine
PubChem CID21075647
Molecular FormulaC24H22BrFN4
Molecular Weight465.37 g/mol
Exact Mass464.10
IUPAC Name4-[4-bromo-5-butan-2-yl-3-(4-fluorophenyl)pyrazol-1-yl]-N-phenylpyridin-2-amine
SMILESCCC(C)c1c(Br)c(-c2ccc(F)cc2)nn1-c1ccnc(Nc2ccccc2)c1
InChIInChI=1S/C24H22BrFN4/c1-3-16(2)24-22(25)23(17-9-11-18(26)12-10-17)29-30(24)20-13-14-27-21(15-20)28-19-7-5-4-6-8-19/h4-16H,3H2,1-2H3,(H,27,28)
InChIKeyAVNMOXRFWFBOIL-UHFFFAOYSA-N
XLogP7.09
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.37
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-5-butan-2-yl-3-(4-fluorophenyl)pyrazol-1-yl]-N-phenylpyridin-2-amine?
The IUPAC name of 4-[4-bromo-5-butan-2-yl-3-(4-fluorophenyl)pyrazol-1-yl]-N-phenylpyridin-2-amine (CID 21075647) is 4-[4-bromo-5-butan-2-yl-3-(4-fluorophenyl)pyrazol-1-yl]-N-phenylpyridin-2-amine.
What is the SMILES notation for 4-[4-bromo-5-butan-2-yl-3-(4-fluorophenyl)pyrazol-1-yl]-N-phenylpyridin-2-amine?
The canonical SMILES for 4-[4-bromo-5-butan-2-yl-3-(4-fluorophenyl)pyrazol-1-yl]-N-phenylpyridin-2-amine is CCC(C)c1c(Br)c(-c2ccc(F)cc2)nn1-c1ccnc(Nc2ccccc2)c1.
What is the InChIKey of 4-[4-bromo-5-butan-2-yl-3-(4-fluorophenyl)pyrazol-1-yl]-N-phenylpyridin-2-amine?
The InChIKey is AVNMOXRFWFBOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFN4/c1-3-16(2)24-22(25)23(17-9-11-18(26)12-10-17)29-30(24)20-13-14-27-21(15-20)28-19-7-5-4-6-8-19/h4-16H,3H2,1-2H3,(H,27,28).
What are the key properties of 4-[4-bromo-5-butan-2-yl-3-(4-fluorophenyl)pyrazol-1-yl]-N-phenylpyridin-2-amine?
4-[4-bromo-5-butan-2-yl-3-(4-fluorophenyl)pyrazol-1-yl]-N-phenylpyridin-2-amine has a molecular weight of 465.37 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-5-butan-2-yl-3-(4-fluorophenyl)pyrazol-1-yl]-N-phenylpyridin-2-amine is sourced from PubChem (CID 21075647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).