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

C16H22BrFN4O2 — CID 67157790

IUPACtert-butyl 4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate
SMILESCn1nc(C#N)c(Br)c1CC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H22BrFN4O2/c1-15(2,3)24-14(23)22-7-5-16(18,6-8-22)9-12-13(17)11(10-19)20-21(12)4/h5-9H2,1-4H3
InChIKeyKERGBWTUXBRJGO-UHFFFAOYSA-N
MW401.28 g/mol
LogP3.34
Rot. Bonds2

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

tert-butyl 4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 67157790) has the molecular formula C16H22BrFN4O2 and a molecular weight of 401.28 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate
PubChem CID67157790
Molecular FormulaC16H22BrFN4O2
Molecular Weight401.28 g/mol
Exact Mass400.09
IUPAC Nametert-butyl 4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate
SMILESCn1nc(C#N)c(Br)c1CC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H22BrFN4O2/c1-15(2,3)24-14(23)22-7-5-16(18,6-8-22)9-12-13(17)11(10-19)20-21(12)4/h5-9H2,1-4H3
InChIKeyKERGBWTUXBRJGO-UHFFFAOYSA-N
XLogP3.34
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate (CID 67157790) is tert-butyl 4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate is Cn1nc(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-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is KERGBWTUXBRJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN4O2/c1-15(2,3)24-14(23)22-7-5-16(18,6-8-22)9-12-13(17)11(10-19)20-21(12)4/h5-9H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 401.28 g/mol, XLogP of 3.34, 2 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-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 67157790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).