(5-tert-butyl-3-pyridinyl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate

C20H20BrN3O2 — CID 166372918

IUPAC(5-tert-butyl-3-pyridinyl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate
SMILESCC(C)(C)c1cncc(COC(=O)c2cnn(-c3cccc(Br)c3)c2)c1
InChIInChI=1S/C20H20BrN3O2/c1-20(2,3)16-7-14(9-22-11-16)13-26-19(25)15-10-23-24(12-15)18-6-4-5-17(21)8-18/h4-12H,13H2,1-3H3
InChIKeyHEXPTRRAKVTWRQ-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.68
Rot. Bonds4

About (5-tert-butyl-3-pyridinyl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate

(5-tert-butyl-3-pyridinyl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate (PubChem CID 166372918) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is (5-tert-butyl-3-pyridinyl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name(5-tert-butyl-3-pyridinyl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate
PubChem CID166372918
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name(5-tert-butyl-3-pyridinyl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate
SMILESCC(C)(C)c1cncc(COC(=O)c2cnn(-c3cccc(Br)c3)c2)c1
InChIInChI=1S/C20H20BrN3O2/c1-20(2,3)16-7-14(9-22-11-16)13-26-19(25)15-10-23-24(12-15)18-6-4-5-17(21)8-18/h4-12H,13H2,1-3H3
InChIKeyHEXPTRRAKVTWRQ-UHFFFAOYSA-N
XLogP4.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-3-pyridinyl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate?
The IUPAC name of (5-tert-butyl-3-pyridinyl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate (CID 166372918) is (5-tert-butyl-3-pyridinyl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for (5-tert-butyl-3-pyridinyl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate?
The canonical SMILES for (5-tert-butyl-3-pyridinyl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate is CC(C)(C)c1cncc(COC(=O)c2cnn(-c3cccc(Br)c3)c2)c1.
What is the InChIKey of (5-tert-butyl-3-pyridinyl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate?
The InChIKey is HEXPTRRAKVTWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-20(2,3)16-7-14(9-22-11-16)13-26-19(25)15-10-23-24(12-15)18-6-4-5-17(21)8-18/h4-12H,13H2,1-3H3.
What are the key properties of (5-tert-butyl-3-pyridinyl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate?
(5-tert-butyl-3-pyridinyl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate has a molecular weight of 414.30 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-3-pyridinyl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 166372918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).