4-bromo-5-[(2-tert-butylpyrrolidin-2-yl)methyl]-1-ethyl-3-methylpyrazole

C15H26BrN3 — CID 66467439

IUPAC4-bromo-5-[(2-tert-butylpyrrolidin-2-yl)methyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Br)c1CC1(C(C)(C)C)CCCN1
InChIInChI=1S/C15H26BrN3/c1-6-19-12(13(16)11(2)18-19)10-15(14(3,4)5)8-7-9-17-15/h17H,6-10H2,1-5H3
InChIKeyBVTRBXNCHGLFTG-UHFFFAOYSA-N
MW328.30 g/mol
LogP3.68
Rot. Bonds3

About 4-bromo-5-[(2-tert-butylpyrrolidin-2-yl)methyl]-1-ethyl-3-methylpyrazole

4-bromo-5-[(2-tert-butylpyrrolidin-2-yl)methyl]-1-ethyl-3-methylpyrazole (PubChem CID 66467439) has the molecular formula C15H26BrN3 and a molecular weight of 328.30 g/mol. Its IUPAC name is 4-bromo-5-[(2-tert-butylpyrrolidin-2-yl)methyl]-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[(2-tert-butylpyrrolidin-2-yl)methyl]-1-ethyl-3-methylpyrazole
PubChem CID66467439
Molecular FormulaC15H26BrN3
Molecular Weight328.30 g/mol
Exact Mass327.13
IUPAC Name4-bromo-5-[(2-tert-butylpyrrolidin-2-yl)methyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Br)c1CC1(C(C)(C)C)CCCN1
InChIInChI=1S/C15H26BrN3/c1-6-19-12(13(16)11(2)18-19)10-15(14(3,4)5)8-7-9-17-15/h17H,6-10H2,1-5H3
InChIKeyBVTRBXNCHGLFTG-UHFFFAOYSA-N
XLogP3.68
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-tert-butylpyrrolidin-2-yl)methyl]-1-ethyl-3-methylpyrazole?
The IUPAC name of 4-bromo-5-[(2-tert-butylpyrrolidin-2-yl)methyl]-1-ethyl-3-methylpyrazole (CID 66467439) is 4-bromo-5-[(2-tert-butylpyrrolidin-2-yl)methyl]-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 4-bromo-5-[(2-tert-butylpyrrolidin-2-yl)methyl]-1-ethyl-3-methylpyrazole?
The canonical SMILES for 4-bromo-5-[(2-tert-butylpyrrolidin-2-yl)methyl]-1-ethyl-3-methylpyrazole is CCn1nc(C)c(Br)c1CC1(C(C)(C)C)CCCN1.
What is the InChIKey of 4-bromo-5-[(2-tert-butylpyrrolidin-2-yl)methyl]-1-ethyl-3-methylpyrazole?
The InChIKey is BVTRBXNCHGLFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrN3/c1-6-19-12(13(16)11(2)18-19)10-15(14(3,4)5)8-7-9-17-15/h17H,6-10H2,1-5H3.
What are the key properties of 4-bromo-5-[(2-tert-butylpyrrolidin-2-yl)methyl]-1-ethyl-3-methylpyrazole?
4-bromo-5-[(2-tert-butylpyrrolidin-2-yl)methyl]-1-ethyl-3-methylpyrazole has a molecular weight of 328.30 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-tert-butylpyrrolidin-2-yl)methyl]-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 66467439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).