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

C11H17ClF3N3 — CID 114130580

IUPACN-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-2-amine
SMILESCCn1nc(C)c(Cl)c1CNC(C)CC(F)(F)F
InChIInChI=1S/C11H17ClF3N3/c1-4-18-9(10(12)8(3)17-18)6-16-7(2)5-11(13,14)15/h7,16H,4-6H2,1-3H3
InChIKeyLJRDTZJLOMXALE-UHFFFAOYSA-N
MW283.73 g/mol
LogP3.30
Rot. Bonds5

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

N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-2-amine (PubChem CID 114130580) has the molecular formula C11H17ClF3N3 and a molecular weight of 283.73 g/mol. Its IUPAC name is N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound NameN-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-2-amine
PubChem CID114130580
Molecular FormulaC11H17ClF3N3
Molecular Weight283.73 g/mol
Exact Mass283.11
IUPAC NameN-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-2-amine
SMILESCCn1nc(C)c(Cl)c1CNC(C)CC(F)(F)F
InChIInChI=1S/C11H17ClF3N3/c1-4-18-9(10(12)8(3)17-18)6-16-7(2)5-11(13,14)15/h7,16H,4-6H2,1-3H3
InChIKeyLJRDTZJLOMXALE-UHFFFAOYSA-N
XLogP3.30
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-ethylamine hydrochloride
CID 16192641
N-(butan-2-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 3124864
2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-amine
CID 6484254
N-butyl-2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 4037655
1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine
CID 71053772
(4-iodo-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methanamine hydrochloride
CID 137964091
4-Chloro-1-(difluoromethyl)-3,5-dimethyl-1H-pyrazole
CID 129794178
2-[4-Chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]-N~1~-cyclopropylpropanamide
CID 4770262
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-cyclopentylpropanamide
CID 4770957
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(propan-2-yl)propanamide
CID 4772551
N-{3-[4-Chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]propyl}-N'-cyclohexylurea
CID 17020521
4-Chloro-1,5-dimethyl-3-(trifluoromethyl)-1h-pyrazole
CID 14770656

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-2-amine?
The IUPAC name of N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-2-amine (CID 114130580) is N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-2-amine is CCn1nc(C)c(Cl)c1CNC(C)CC(F)(F)F.
What is the InChIKey of N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-2-amine?
The InChIKey is LJRDTZJLOMXALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClF3N3/c1-4-18-9(10(12)8(3)17-18)6-16-7(2)5-11(13,14)15/h7,16H,4-6H2,1-3H3.
What are the key properties of N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-2-amine?
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-2-amine has a molecular weight of 283.73 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 114130580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).