1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

C13H21ClF3N3O — CID 103148099

IUPAC1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCc1nn(CC)c(CC(N)CCOCC(F)(F)F)c1Cl
InChIInChI=1S/C13H21ClF3N3O/c1-3-10-12(14)11(20(4-2)19-10)7-9(18)5-6-21-8-13(15,16)17/h9H,3-8,18H2,1-2H3
InChIKeyNXWHAICAXLSHII-UHFFFAOYSA-N
MW327.78 g/mol
LogP2.96
Rot. Bonds8

About 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148099) has the molecular formula C13H21ClF3N3O and a molecular weight of 327.78 g/mol. Its IUPAC name is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148099
Molecular FormulaC13H21ClF3N3O
Molecular Weight327.78 g/mol
Exact Mass327.13
IUPAC Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCc1nn(CC)c(CC(N)CCOCC(F)(F)F)c1Cl
InChIInChI=1S/C13H21ClF3N3O/c1-3-10-12(14)11(20(4-2)19-10)7-9(18)5-6-21-8-13(15,16)17/h9H,3-8,18H2,1-2H3
InChIKeyNXWHAICAXLSHII-UHFFFAOYSA-N
XLogP2.96
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-ol
CID 103216923
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103147997
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103215619
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103215689
[1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine
CID 103151695
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(2-methoxyethoxy)butan-2-amine
CID 102927949
3-(4-chloro-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-amine
CID 79496363
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-amine
CID 79616081
[1-(4-chloro-1,3-diethylpyrazol-5-yl)-3,3-dimethylpentan-2-yl]hydrazine
CID 105318284
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-N,3-N,3-trimethylpentane-2,3-diamine
CID 79062885
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-amine
CID 105001371
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3,5-dichlorophenyl)ethanamine
CID 105001430

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148099) is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is CCc1nn(CC)c(CC(N)CCOCC(F)(F)F)c1Cl.
What is the InChIKey of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is NXWHAICAXLSHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClF3N3O/c1-3-10-12(14)11(20(4-2)19-10)7-9(18)5-6-21-8-13(15,16)17/h9H,3-8,18H2,1-2H3.
What are the key properties of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 327.78 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).