1-(4-chloro-1-propylpyrazol-5-yl)-N-methyl-2-(2,2,3,3-tetrafluoropropoxy)ethanamine

C12H18ClF4N3O — CID 103475278

IUPAC1-(4-chloro-1-propylpyrazol-5-yl)-N-methyl-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
SMILESCCCn1ncc(Cl)c1C(COCC(F)(F)C(F)F)NC
InChIInChI=1S/C12H18ClF4N3O/c1-3-4-20-10(8(13)5-19-20)9(18-2)6-21-7-12(16,17)11(14)15/h5,9,11,18H,3-4,6-7H2,1-2H3
InChIKeyJUIHSNWKQQKLKS-UHFFFAOYSA-N
MW331.74 g/mol
LogP3.12
Rot. Bonds9

About 1-(4-chloro-1-propylpyrazol-5-yl)-N-methyl-2-(2,2,3,3-tetrafluoropropoxy)ethanamine

1-(4-chloro-1-propylpyrazol-5-yl)-N-methyl-2-(2,2,3,3-tetrafluoropropoxy)ethanamine (PubChem CID 103475278) has the molecular formula C12H18ClF4N3O and a molecular weight of 331.74 g/mol. Its IUPAC name is 1-(4-chloro-1-propylpyrazol-5-yl)-N-methyl-2-(2,2,3,3-tetrafluoropropoxy)ethanamine.

Molecular Properties

Compound Name1-(4-chloro-1-propylpyrazol-5-yl)-N-methyl-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
PubChem CID103475278
Molecular FormulaC12H18ClF4N3O
Molecular Weight331.74 g/mol
Exact Mass331.11
IUPAC Name1-(4-chloro-1-propylpyrazol-5-yl)-N-methyl-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
SMILESCCCn1ncc(Cl)c1C(COCC(F)(F)C(F)F)NC
InChIInChI=1S/C12H18ClF4N3O/c1-3-4-20-10(8(13)5-19-20)9(18-2)6-21-7-12(16,17)11(14)15/h5,9,11,18H,3-4,6-7H2,1-2H3
InChIKeyJUIHSNWKQQKLKS-UHFFFAOYSA-N
XLogP3.12
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-(2-propylpyrazol-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
CID 103475633
1-(4-chloro-1-propylpyrazol-5-yl)-N-methylbut-3-en-1-amine
CID 114660818
[1-(4-chloro-1-ethylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethyl]hydrazine
CID 103217778
2-(4-chlorophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylethanamine
CID 114647354
[1-(4-chloro-1-propylpyrazol-5-yl)-4,4,4-trifluorobutyl]hydrazine
CID 105248932
1-(4-chloro-1-propylpyrazol-5-yl)-N,2-dimethylbutan-1-amine
CID 114651693
1-(4-chloro-1-propylpyrazol-5-yl)-3-cyclopentyl-N-methylpropan-1-amine
CID 105042610
[1-(4-chloro-1-propylpyrazol-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl]hydrazine
CID 105337258
N-methyl-1-(2-propylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103215294
1-(4-chloro-1-propylpyrazol-5-yl)-2-ethyl-2-methoxy-N-methylbutan-1-amine
CID 114661709
4-chloro-5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrazole
CID 99827721
N-methyl-1-(1-methylpyrazol-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
CID 103475642

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-propylpyrazol-5-yl)-N-methyl-2-(2,2,3,3-tetrafluoropropoxy)ethanamine?
The IUPAC name of 1-(4-chloro-1-propylpyrazol-5-yl)-N-methyl-2-(2,2,3,3-tetrafluoropropoxy)ethanamine (CID 103475278) is 1-(4-chloro-1-propylpyrazol-5-yl)-N-methyl-2-(2,2,3,3-tetrafluoropropoxy)ethanamine.
What is the SMILES notation for 1-(4-chloro-1-propylpyrazol-5-yl)-N-methyl-2-(2,2,3,3-tetrafluoropropoxy)ethanamine?
The canonical SMILES for 1-(4-chloro-1-propylpyrazol-5-yl)-N-methyl-2-(2,2,3,3-tetrafluoropropoxy)ethanamine is CCCn1ncc(Cl)c1C(COCC(F)(F)C(F)F)NC.
What is the InChIKey of 1-(4-chloro-1-propylpyrazol-5-yl)-N-methyl-2-(2,2,3,3-tetrafluoropropoxy)ethanamine?
The InChIKey is JUIHSNWKQQKLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClF4N3O/c1-3-4-20-10(8(13)5-19-20)9(18-2)6-21-7-12(16,17)11(14)15/h5,9,11,18H,3-4,6-7H2,1-2H3.
What are the key properties of 1-(4-chloro-1-propylpyrazol-5-yl)-N-methyl-2-(2,2,3,3-tetrafluoropropoxy)ethanamine?
1-(4-chloro-1-propylpyrazol-5-yl)-N-methyl-2-(2,2,3,3-tetrafluoropropoxy)ethanamine has a molecular weight of 331.74 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-propylpyrazol-5-yl)-N-methyl-2-(2,2,3,3-tetrafluoropropoxy)ethanamine is sourced from PubChem (CID 103475278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).