1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine

C13H21ClF3N3O — CID 103148510

IUPAC1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCNC(CCOCC(F)(F)F)Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C13H21ClF3N3O/c1-4-18-10(5-6-21-8-13(15,16)17)7-11-12(14)9(2)19-20(11)3/h10,18H,4-8H2,1-3H3
InChIKeyLYYBUHGSGJIMDP-UHFFFAOYSA-N
MW327.78 g/mol
LogP2.87
Rot. Bonds8

About 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148510) has the molecular formula C13H21ClF3N3O and a molecular weight of 327.78 g/mol. Its IUPAC name is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148510
Molecular FormulaC13H21ClF3N3O
Molecular Weight327.78 g/mol
Exact Mass327.13
IUPAC Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCNC(CCOCC(F)(F)F)Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C13H21ClF3N3O/c1-4-18-10(5-6-21-8-13(15,16)17)7-11-12(14)9(2)19-20(11)3/h10,18H,4-8H2,1-3H3
InChIKeyLYYBUHGSGJIMDP-UHFFFAOYSA-N
XLogP2.87
TPSA39.08 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 ≤ 52.87
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-dimethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine
CID 105158790
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103147997
[1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine
CID 103151695
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
CID 103149566
[1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine
CID 103151456
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(oxan-2-yl)butan-2-amine
CID 104996517
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-propylnonan-2-amine
CID 104996645
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-propoxy-N-propylbutan-2-amine
CID 105159851
1-(4-chloro-1-methylpyrazol-5-yl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148627
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103215626
4-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-N,1-N-dimethyl-3-N-propylbutane-1,3-diamine
CID 115346698
[1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]hydrazine
CID 103217584

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148510) is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine is CCNC(CCOCC(F)(F)F)Cc1c(Cl)c(C)nn1C.
What is the InChIKey of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is LYYBUHGSGJIMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClF3N3O/c1-4-18-10(5-6-21-8-13(15,16)17)7-11-12(14)9(2)19-20(11)3/h10,18H,4-8H2,1-3H3.
What are the key properties of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 327.78 g/mol, XLogP of 2.87, 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-dimethylpyrazol-5-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).