3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-3-fluorocyclobutan-1-amine

C12H19ClFN3 — CID 112564152

IUPAC3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-3-fluorocyclobutan-1-amine
SMILESCCc1nn(CC)c(CC2(F)CC(N)C2)c1Cl
InChIInChI=1S/C12H19ClFN3/c1-3-9-11(13)10(17(4-2)16-9)7-12(14)5-8(15)6-12/h8H,3-7,15H2,1-2H3
InChIKeyPEDLVINQIVYTEA-UHFFFAOYSA-N
MW259.76 g/mol
LogP2.49
Rot. Bonds4

About 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-3-fluorocyclobutan-1-amine

3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-3-fluorocyclobutan-1-amine (PubChem CID 112564152) has the molecular formula C12H19ClFN3 and a molecular weight of 259.76 g/mol. Its IUPAC name is 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-3-fluorocyclobutan-1-amine.

Molecular Properties

Compound Name3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-3-fluorocyclobutan-1-amine
PubChem CID112564152
Molecular FormulaC12H19ClFN3
Molecular Weight259.76 g/mol
Exact Mass259.13
IUPAC Name3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-3-fluorocyclobutan-1-amine
SMILESCCc1nn(CC)c(CC2(F)CC(N)C2)c1Cl
InChIInChI=1S/C12H19ClFN3/c1-3-9-11(13)10(17(4-2)16-9)7-12(14)5-8(15)6-12/h8H,3-7,15H2,1-2H3
InChIKeyPEDLVINQIVYTEA-UHFFFAOYSA-N
XLogP2.49
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-3-fluorocyclobutan-1-amine?
The IUPAC name of 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-3-fluorocyclobutan-1-amine (CID 112564152) is 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-3-fluorocyclobutan-1-amine.
What is the SMILES notation for 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-3-fluorocyclobutan-1-amine?
The canonical SMILES for 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-3-fluorocyclobutan-1-amine is CCc1nn(CC)c(CC2(F)CC(N)C2)c1Cl.
What is the InChIKey of 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-3-fluorocyclobutan-1-amine?
The InChIKey is PEDLVINQIVYTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClFN3/c1-3-9-11(13)10(17(4-2)16-9)7-12(14)5-8(15)6-12/h8H,3-7,15H2,1-2H3.
What are the key properties of 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-3-fluorocyclobutan-1-amine?
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-3-fluorocyclobutan-1-amine has a molecular weight of 259.76 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-3-fluorocyclobutan-1-amine is sourced from PubChem (CID 112564152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).