tert-butyl 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate

C17H24BrFN4O2 — CID 67157764

IUPACtert-butyl 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate
SMILESCCn1nc(C#N)c(Br)c1CC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H24BrFN4O2/c1-5-23-13(14(18)12(11-20)21-23)10-17(19)6-8-22(9-7-17)15(24)25-16(2,3)4/h5-10H2,1-4H3
InChIKeyPMUOITUITAEYAP-UHFFFAOYSA-N
MW415.31 g/mol
LogP3.82
Rot. Bonds3

About tert-butyl 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 67157764) has the molecular formula C17H24BrFN4O2 and a molecular weight of 415.31 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate
PubChem CID67157764
Molecular FormulaC17H24BrFN4O2
Molecular Weight415.31 g/mol
Exact Mass414.11
IUPAC Nametert-butyl 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate
SMILESCCn1nc(C#N)c(Br)c1CC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H24BrFN4O2/c1-5-23-13(14(18)12(11-20)21-23)10-17(19)6-8-22(9-7-17)15(24)25-16(2,3)4/h5-10H2,1-4H3
InChIKeyPMUOITUITAEYAP-UHFFFAOYSA-N
XLogP3.82
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate (CID 67157764) is tert-butyl 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate is CCn1nc(C#N)c(Br)c1CC1(F)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is PMUOITUITAEYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrFN4O2/c1-5-23-13(14(18)12(11-20)21-23)10-17(19)6-8-22(9-7-17)15(24)25-16(2,3)4/h5-10H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 415.31 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 67157764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).