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

C18H26BrFN4O2 — CID 67157731

IUPACtert-butyl 4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate
SMILESCCCn1nc(C#N)c(Br)c1CC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H26BrFN4O2/c1-5-8-24-14(15(19)13(12-21)22-24)11-18(20)6-9-23(10-7-18)16(25)26-17(2,3)4/h5-11H2,1-4H3
InChIKeyKXBBJYCECRHNMV-UHFFFAOYSA-N
MW429.33 g/mol
LogP4.21
Rot. Bonds4

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

tert-butyl 4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 67157731) has the molecular formula C18H26BrFN4O2 and a molecular weight of 429.33 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate
PubChem CID67157731
Molecular FormulaC18H26BrFN4O2
Molecular Weight429.33 g/mol
Exact Mass428.12
IUPAC Nametert-butyl 4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate
SMILESCCCn1nc(C#N)c(Br)c1CC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H26BrFN4O2/c1-5-8-24-14(15(19)13(12-21)22-24)11-18(20)6-9-23(10-7-18)16(25)26-17(2,3)4/h5-11H2,1-4H3
InChIKeyKXBBJYCECRHNMV-UHFFFAOYSA-N
XLogP4.21
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 54.21
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-propylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate (CID 67157731) is tert-butyl 4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate is CCCn1nc(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-propylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is KXBBJYCECRHNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrFN4O2/c1-5-8-24-14(15(19)13(12-21)22-24)11-18(20)6-9-23(10-7-18)16(25)26-17(2,3)4/h5-11H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 429.33 g/mol, XLogP of 4.21, 4 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-propylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 67157731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).