tert-butyl 4-[1-[(5-bromo-3-pyridinyl)methyl]pyrazol-4-yl]-3-fluorobenzoate

C20H19BrFN3O2 — CID 167421369

IUPACtert-butyl 4-[1-[(5-bromo-3-pyridinyl)methyl]pyrazol-4-yl]-3-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cnn(Cc3cncc(Br)c3)c2)c(F)c1
InChIInChI=1S/C20H19BrFN3O2/c1-20(2,3)27-19(26)14-4-5-17(18(22)7-14)15-9-24-25(12-15)11-13-6-16(21)10-23-8-13/h4-10,12H,11H2,1-3H3
InChIKeyDTZPLASAZLRBTP-UHFFFAOYSA-N
MW432.29 g/mol
LogP4.85
Rot. Bonds4

About tert-butyl 4-[1-[(5-bromo-3-pyridinyl)methyl]pyrazol-4-yl]-3-fluorobenzoate

tert-butyl 4-[1-[(5-bromo-3-pyridinyl)methyl]pyrazol-4-yl]-3-fluorobenzoate (PubChem CID 167421369) has the molecular formula C20H19BrFN3O2 and a molecular weight of 432.29 g/mol. Its IUPAC name is tert-butyl 4-[1-[(5-bromo-3-pyridinyl)methyl]pyrazol-4-yl]-3-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(5-bromo-3-pyridinyl)methyl]pyrazol-4-yl]-3-fluorobenzoate
PubChem CID167421369
Molecular FormulaC20H19BrFN3O2
Molecular Weight432.29 g/mol
Exact Mass431.06
IUPAC Nametert-butyl 4-[1-[(5-bromo-3-pyridinyl)methyl]pyrazol-4-yl]-3-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cnn(Cc3cncc(Br)c3)c2)c(F)c1
InChIInChI=1S/C20H19BrFN3O2/c1-20(2,3)27-19(26)14-4-5-17(18(22)7-14)15-9-24-25(12-15)11-13-6-16(21)10-23-8-13/h4-10,12H,11H2,1-3H3
InChIKeyDTZPLASAZLRBTP-UHFFFAOYSA-N
XLogP4.85
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(5-bromo-3-pyridinyl)methyl]pyrazol-4-yl]-3-fluorobenzoate?
The IUPAC name of tert-butyl 4-[1-[(5-bromo-3-pyridinyl)methyl]pyrazol-4-yl]-3-fluorobenzoate (CID 167421369) is tert-butyl 4-[1-[(5-bromo-3-pyridinyl)methyl]pyrazol-4-yl]-3-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[1-[(5-bromo-3-pyridinyl)methyl]pyrazol-4-yl]-3-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[1-[(5-bromo-3-pyridinyl)methyl]pyrazol-4-yl]-3-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(-c2cnn(Cc3cncc(Br)c3)c2)c(F)c1.
What is the InChIKey of tert-butyl 4-[1-[(5-bromo-3-pyridinyl)methyl]pyrazol-4-yl]-3-fluorobenzoate?
The InChIKey is DTZPLASAZLRBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN3O2/c1-20(2,3)27-19(26)14-4-5-17(18(22)7-14)15-9-24-25(12-15)11-13-6-16(21)10-23-8-13/h4-10,12H,11H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[(5-bromo-3-pyridinyl)methyl]pyrazol-4-yl]-3-fluorobenzoate?
tert-butyl 4-[1-[(5-bromo-3-pyridinyl)methyl]pyrazol-4-yl]-3-fluorobenzoate has a molecular weight of 432.29 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(5-bromo-3-pyridinyl)methyl]pyrazol-4-yl]-3-fluorobenzoate is sourced from PubChem (CID 167421369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).