1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine

C14H24ClF2N3O — CID 103149566

IUPAC1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
SMILESCCNC(CCOCC(F)F)Cc1c(Cl)c(C)nn1CC
InChIInChI=1S/C14H24ClF2N3O/c1-4-18-11(6-7-21-9-13(16)17)8-12-14(15)10(3)19-20(12)5-2/h11,13,18H,4-9H2,1-3H3
InChIKeyJTKCOMVMEFVSHZ-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.06
Rot. Bonds10

About 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine

1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine (PubChem CID 103149566) has the molecular formula C14H24ClF2N3O and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
PubChem CID103149566
Molecular FormulaC14H24ClF2N3O
Molecular Weight323.82 g/mol
Exact Mass323.16
IUPAC Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
SMILESCCNC(CCOCC(F)F)Cc1c(Cl)c(C)nn1CC
InChIInChI=1S/C14H24ClF2N3O/c1-4-18-11(6-7-21-9-13(16)17)8-12-14(15)10(3)19-20(12)5-2/h11,13,18H,4-9H2,1-3H3
InChIKeyJTKCOMVMEFVSHZ-UHFFFAOYSA-N
XLogP3.06
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.06
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-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine
CID 103151695
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine
CID 105158790
[1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propoxypropan-2-yl]hydrazine
CID 105209898
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148510
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-ethylpropan-2-amine
CID 116661822
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 104998740
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103215626
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-1,1-dimethoxypropan-2-amine
CID 79492047
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-propoxybutan-2-ol
CID 105107429
1-(2,3-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
CID 107309180
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
CID 103149167
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-methylsulfanylbutan-2-amine
CID 105160040

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine?
The IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine (CID 103149566) is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine.
What is the SMILES notation for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine?
The canonical SMILES for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine is CCNC(CCOCC(F)F)Cc1c(Cl)c(C)nn1CC.
What is the InChIKey of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine?
The InChIKey is JTKCOMVMEFVSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClF2N3O/c1-4-18-11(6-7-21-9-13(16)17)8-12-14(15)10(3)19-20(12)5-2/h11,13,18H,4-9H2,1-3H3.
What are the key properties of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine?
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine has a molecular weight of 323.82 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine is sourced from PubChem (CID 103149566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).