2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine

C11H19ClFN3 — CID 112565943

IUPAC2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine
SMILESCCn1nc(C)c(Cl)c1CC(F)(CC)CN
InChIInChI=1S/C11H19ClFN3/c1-4-11(13,7-14)6-9-10(12)8(3)15-16(9)5-2/h4-7,14H2,1-3H3
InChIKeyQGHHBMANZIUWCF-UHFFFAOYSA-N
MW247.74 g/mol
LogP2.48
Rot. Bonds5

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

2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine (PubChem CID 112565943) has the molecular formula C11H19ClFN3 and a molecular weight of 247.74 g/mol. Its IUPAC name is 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine.

Molecular Properties

Compound Name2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine
PubChem CID112565943
Molecular FormulaC11H19ClFN3
Molecular Weight247.74 g/mol
Exact Mass247.13
IUPAC Name2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine
SMILESCCn1nc(C)c(Cl)c1CC(F)(CC)CN
InChIInChI=1S/C11H19ClFN3/c1-4-11(13,7-14)6-9-10(12)8(3)15-16(9)5-2/h4-7,14H2,1-3H3
InChIKeyQGHHBMANZIUWCF-UHFFFAOYSA-N
XLogP2.48
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.74
LogP ≤ 52.48
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-ethyl-3-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine?
The IUPAC name of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine (CID 112565943) is 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine.
What is the SMILES notation for 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine?
The canonical SMILES for 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine is CCn1nc(C)c(Cl)c1CC(F)(CC)CN.
What is the InChIKey of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine?
The InChIKey is QGHHBMANZIUWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClFN3/c1-4-11(13,7-14)6-9-10(12)8(3)15-16(9)5-2/h4-7,14H2,1-3H3.
What are the key properties of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine?
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine has a molecular weight of 247.74 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine is sourced from PubChem (CID 112565943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).