tert-butyl 3-[4-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]pyrrolidine-1-carboxylate

C20H26BrN3O3 — CID 129011359

IUPACtert-butyl 3-[4-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cn2cc(Br)c(C3CCN(C(=O)OC(C)(C)C)C3)n2)cc1
InChIInChI=1S/C20H26BrN3O3/c1-20(2,3)27-19(25)23-10-9-15(12-23)18-17(21)13-24(22-18)11-14-5-7-16(26-4)8-6-14/h5-8,13,15H,9-12H2,1-4H3
InChIKeyHPVYQGGXKBDBCN-UHFFFAOYSA-N
MW436.35 g/mol
LogP4.43
Rot. Bonds4

About tert-butyl 3-[4-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]pyrrolidine-1-carboxylate (PubChem CID 129011359) has the molecular formula C20H26BrN3O3 and a molecular weight of 436.35 g/mol. Its IUPAC name is tert-butyl 3-[4-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]pyrrolidine-1-carboxylate
PubChem CID129011359
Molecular FormulaC20H26BrN3O3
Molecular Weight436.35 g/mol
Exact Mass435.12
IUPAC Nametert-butyl 3-[4-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cn2cc(Br)c(C3CCN(C(=O)OC(C)(C)C)C3)n2)cc1
InChIInChI=1S/C20H26BrN3O3/c1-20(2,3)27-19(25)23-10-9-15(12-23)18-17(21)13-24(22-18)11-14-5-7-16(26-4)8-6-14/h5-8,13,15H,9-12H2,1-4H3
InChIKeyHPVYQGGXKBDBCN-UHFFFAOYSA-N
XLogP4.43
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]pyrrolidine-1-carboxylate (CID 129011359) is tert-butyl 3-[4-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]pyrrolidine-1-carboxylate is COc1ccc(Cn2cc(Br)c(C3CCN(C(=O)OC(C)(C)C)C3)n2)cc1.
What is the InChIKey of tert-butyl 3-[4-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is HPVYQGGXKBDBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O3/c1-20(2,3)27-19(25)23-10-9-15(12-23)18-17(21)13-24(22-18)11-14-5-7-16(26-4)8-6-14/h5-8,13,15H,9-12H2,1-4H3.
What are the key properties of tert-butyl 3-[4-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 436.35 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129011359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).