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

C11H19ClFN3 — CID 112565954

IUPAC2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine
SMILESCCc1nn(C)c(CC(F)(CC)CN)c1Cl
InChIInChI=1S/C11H19ClFN3/c1-4-8-10(12)9(16(3)15-8)6-11(13,5-2)7-14/h4-7,14H2,1-3H3
InChIKeyGJRWZNWRWGFEGP-UHFFFAOYSA-N
MW247.74 g/mol
LogP2.26
Rot. Bonds5

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

2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine (PubChem CID 112565954) has the molecular formula C11H19ClFN3 and a molecular weight of 247.74 g/mol. Its IUPAC name is 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine.

Molecular Properties

Compound Name2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine
PubChem CID112565954
Molecular FormulaC11H19ClFN3
Molecular Weight247.74 g/mol
Exact Mass247.13
IUPAC Name2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine
SMILESCCc1nn(C)c(CC(F)(CC)CN)c1Cl
InChIInChI=1S/C11H19ClFN3/c1-4-8-10(12)9(16(3)15-8)6-11(13,5-2)7-14/h4-7,14H2,1-3H3
InChIKeyGJRWZNWRWGFEGP-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-cyclopropyl-2-fluoropropan-1-amine
CID 112567110
1-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-methylpropan-2-ol
CID 66037920
4-chloro-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole
CID 66033404
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2,2-dimethylpropan-1-ol
CID 66026714
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-fluoropentan-1-amine
CID 112567911
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103215619
N'-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79661884
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol
CID 79450201
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-hydroxy-2-methylpropanal
CID 66037669
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-2,3-dimethylbutan-2-ol
CID 114228361
5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)pent-3-en-1-amine
CID 79592250

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine?
The IUPAC name of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine (CID 112565954) is 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine.
What is the SMILES notation for 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine?
The canonical SMILES for 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine is CCc1nn(C)c(CC(F)(CC)CN)c1Cl.
What is the InChIKey of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine?
The InChIKey is GJRWZNWRWGFEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClFN3/c1-4-8-10(12)9(16(3)15-8)6-11(13,5-2)7-14/h4-7,14H2,1-3H3.
What are the key properties of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine?
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine has a molecular weight of 247.74 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine is sourced from PubChem (CID 112565954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).