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

C13H22ClF2N3O — CID 103148991

IUPAC1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine
SMILESCCc1nn(CC)c(CC(N)CCOCC(F)F)c1Cl
InChIInChI=1S/C13H22ClF2N3O/c1-3-10-13(14)11(19(4-2)18-10)7-9(17)5-6-20-8-12(15)16/h9,12H,3-8,17H2,1-2H3
InChIKeyXIEYFNJYJTXWKE-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.66
Rot. Bonds9

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

1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine (PubChem CID 103148991) has the molecular formula C13H22ClF2N3O and a molecular weight of 309.79 g/mol. Its IUPAC name is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine
PubChem CID103148991
Molecular FormulaC13H22ClF2N3O
Molecular Weight309.79 g/mol
Exact Mass309.14
IUPAC Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine
SMILESCCc1nn(CC)c(CC(N)CCOCC(F)F)c1Cl
InChIInChI=1S/C13H22ClF2N3O/c1-3-10-13(14)11(19(4-2)18-10)7-9(17)5-6-20-8-12(15)16/h9,12H,3-8,17H2,1-2H3
InChIKeyXIEYFNJYJTXWKE-UHFFFAOYSA-N
XLogP2.66
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine?
The IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine (CID 103148991) is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine is CCc1nn(CC)c(CC(N)CCOCC(F)F)c1Cl.
What is the InChIKey of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine?
The InChIKey is XIEYFNJYJTXWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClF2N3O/c1-3-10-13(14)11(19(4-2)18-10)7-9(17)5-6-20-8-12(15)16/h9,12H,3-8,17H2,1-2H3.
What are the key properties of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine?
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine has a molecular weight of 309.79 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).