3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-fluoropiperidine

C12H19ClFN3 — CID 112562869

IUPAC3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-fluoropiperidine
SMILESCCc1nn(C)c(CC2(F)CCCNC2)c1Cl
InChIInChI=1S/C12H19ClFN3/c1-3-9-11(13)10(17(2)16-9)7-12(14)5-4-6-15-8-12/h15H,3-8H2,1-2H3
InChIKeyPHNTYORHRLEJFF-UHFFFAOYSA-N
MW259.76 g/mol
LogP2.27
Rot. Bonds3

About 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-fluoropiperidine

3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-fluoropiperidine (PubChem CID 112562869) has the molecular formula C12H19ClFN3 and a molecular weight of 259.76 g/mol. Its IUPAC name is 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-fluoropiperidine.

Molecular Properties

Compound Name3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-fluoropiperidine
PubChem CID112562869
Molecular FormulaC12H19ClFN3
Molecular Weight259.76 g/mol
Exact Mass259.13
IUPAC Name3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-fluoropiperidine
SMILESCCc1nn(C)c(CC2(F)CCCNC2)c1Cl
InChIInChI=1S/C12H19ClFN3/c1-3-9-11(13)10(17(2)16-9)7-12(14)5-4-6-15-8-12/h15H,3-8H2,1-2H3
InChIKeyPHNTYORHRLEJFF-UHFFFAOYSA-N
XLogP2.27
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-fluoropiperidine?
The IUPAC name of 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-fluoropiperidine (CID 112562869) is 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-fluoropiperidine.
What is the SMILES notation for 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-fluoropiperidine?
The canonical SMILES for 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-fluoropiperidine is CCc1nn(C)c(CC2(F)CCCNC2)c1Cl.
What is the InChIKey of 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-fluoropiperidine?
The InChIKey is PHNTYORHRLEJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClFN3/c1-3-9-11(13)10(17(2)16-9)7-12(14)5-4-6-15-8-12/h15H,3-8H2,1-2H3.
What are the key properties of 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-fluoropiperidine?
3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-fluoropiperidine has a molecular weight of 259.76 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-fluoropiperidine is sourced from PubChem (CID 112562869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).