tert-butyl (3R)-4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenyl]-3-methylpiperazine-1-carboxylate

C24H28BrN5O2 — CID 172569710

IUPACtert-butyl (3R)-4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(-n2cc(Br)c(-c3ccncc3)n2)cc1
InChIInChI=1S/C24H28BrN5O2/c1-17-15-28(23(31)32-24(2,3)4)13-14-29(17)19-5-7-20(8-6-19)30-16-21(25)22(27-30)18-9-11-26-12-10-18/h5-12,16-17H,13-15H2,1-4H3/t17-/m1/s1
InChIKeyLGBUSSXHHAJIDI-QGZVFWFLSA-N
MW498.43 g/mol
LogP5.14
Rot. Bonds3

About tert-butyl (3R)-4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenyl]-3-methylpiperazine-1-carboxylate (PubChem CID 172569710) has the molecular formula C24H28BrN5O2 and a molecular weight of 498.43 g/mol. Its IUPAC name is tert-butyl (3R)-4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenyl]-3-methylpiperazine-1-carboxylate
PubChem CID172569710
Molecular FormulaC24H28BrN5O2
Molecular Weight498.43 g/mol
Exact Mass497.14
IUPAC Nametert-butyl (3R)-4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(-n2cc(Br)c(-c3ccncc3)n2)cc1
InChIInChI=1S/C24H28BrN5O2/c1-17-15-28(23(31)32-24(2,3)4)13-14-29(17)19-5-7-20(8-6-19)30-16-21(25)22(27-30)18-9-11-26-12-10-18/h5-12,16-17H,13-15H2,1-4H3/t17-/m1/s1
InChIKeyLGBUSSXHHAJIDI-QGZVFWFLSA-N
XLogP5.14
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenyl]-3-methylpiperazine-1-carboxylate (CID 172569710) is tert-butyl (3R)-4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenyl]-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(-n2cc(Br)c(-c3ccncc3)n2)cc1.
What is the InChIKey of tert-butyl (3R)-4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is LGBUSSXHHAJIDI-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H28BrN5O2/c1-17-15-28(23(31)32-24(2,3)4)13-14-29(17)19-5-7-20(8-6-19)30-16-21(25)22(27-30)18-9-11-26-12-10-18/h5-12,16-17H,13-15H2,1-4H3/t17-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 498.43 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 172569710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).