2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine

C12H21ClFN3 — CID 112566116

IUPAC2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine
SMILESCCc1nn(CC)c(CC(F)(CC)CN)c1Cl
InChIInChI=1S/C12H21ClFN3/c1-4-9-11(13)10(17(6-3)16-9)7-12(14,5-2)8-15/h4-8,15H2,1-3H3
InChIKeyGCMQDVRDSAPMEH-UHFFFAOYSA-N
MW261.77 g/mol
LogP2.74
Rot. Bonds6

About 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine

2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine (PubChem CID 112566116) has the molecular formula C12H21ClFN3 and a molecular weight of 261.77 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine.

Molecular Properties

Compound Name2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine
PubChem CID112566116
Molecular FormulaC12H21ClFN3
Molecular Weight261.77 g/mol
Exact Mass261.14
IUPAC Name2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine
SMILESCCc1nn(CC)c(CC(F)(CC)CN)c1Cl
InChIInChI=1S/C12H21ClFN3/c1-4-9-11(13)10(17(6-3)16-9)7-12(14,5-2)8-15/h4-8,15H2,1-3H3
InChIKeyGCMQDVRDSAPMEH-UHFFFAOYSA-N
XLogP2.74
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine?
The IUPAC name of 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine (CID 112566116) is 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine.
What is the SMILES notation for 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine?
The canonical SMILES for 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine is CCc1nn(CC)c(CC(F)(CC)CN)c1Cl.
What is the InChIKey of 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine?
The InChIKey is GCMQDVRDSAPMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClFN3/c1-4-9-11(13)10(17(6-3)16-9)7-12(14,5-2)8-15/h4-8,15H2,1-3H3.
What are the key properties of 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine?
2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine has a molecular weight of 261.77 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine is sourced from PubChem (CID 112566116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).