1-[2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]phenyl]cyclobutan-1-amine

C23H27N3 — CID 173043378

IUPAC1-[2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]phenyl]cyclobutan-1-amine
SMILESCC(C)Cn1cc(-c2ccc(-c3ccccc3C3(N)CCC3)cc2)cn1
InChIInChI=1S/C23H27N3/c1-17(2)15-26-16-20(14-25-26)18-8-10-19(11-9-18)21-6-3-4-7-22(21)23(24)12-5-13-23/h3-4,6-11,14,16-17H,5,12-13,15,24H2,1-2H3
InChIKeyXIWNEMDEHKIGLG-UHFFFAOYSA-N
MW345.49 g/mol
LogP5.21
Rot. Bonds5

About 1-[2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]phenyl]cyclobutan-1-amine

1-[2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]phenyl]cyclobutan-1-amine (PubChem CID 173043378) has the molecular formula C23H27N3 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]phenyl]cyclobutan-1-amine
PubChem CID173043378
Molecular FormulaC23H27N3
Molecular Weight345.49 g/mol
Exact Mass345.22
IUPAC Name1-[2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]phenyl]cyclobutan-1-amine
SMILESCC(C)Cn1cc(-c2ccc(-c3ccccc3C3(N)CCC3)cc2)cn1
InChIInChI=1S/C23H27N3/c1-17(2)15-26-16-20(14-25-26)18-8-10-19(11-9-18)21-6-3-4-7-22(21)23(24)12-5-13-23/h3-4,6-11,14,16-17H,5,12-13,15,24H2,1-2H3
InChIKeyXIWNEMDEHKIGLG-UHFFFAOYSA-N
XLogP5.21
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.49
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]phenyl]cyclobutan-1-amine?
The IUPAC name of 1-[2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]phenyl]cyclobutan-1-amine (CID 173043378) is 1-[2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]phenyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]phenyl]cyclobutan-1-amine is CC(C)Cn1cc(-c2ccc(-c3ccccc3C3(N)CCC3)cc2)cn1.
What is the InChIKey of 1-[2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]phenyl]cyclobutan-1-amine?
The InChIKey is XIWNEMDEHKIGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3/c1-17(2)15-26-16-20(14-25-26)18-8-10-19(11-9-18)21-6-3-4-7-22(21)23(24)12-5-13-23/h3-4,6-11,14,16-17H,5,12-13,15,24H2,1-2H3.
What are the key properties of 1-[2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]phenyl]cyclobutan-1-amine?
1-[2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]phenyl]cyclobutan-1-amine has a molecular weight of 345.49 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]phenyl]cyclobutan-1-amine is sourced from PubChem (CID 173043378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).