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

C11H18ClF2N3O — CID 103149075

IUPAC1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(2,2-difluoroethoxy)butan-2-amine
SMILESCc1nn(C)c(Cl)c1CC(N)CCOCC(F)F
InChIInChI=1S/C11H18ClF2N3O/c1-7-9(11(12)17(2)16-7)5-8(15)3-4-18-6-10(13)14/h8,10H,3-6,15H2,1-2H3
InChIKeyKMQKFJJLDBHXFZ-UHFFFAOYSA-N
MW281.73 g/mol
LogP1.92
Rot. Bonds7

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

1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(2,2-difluoroethoxy)butan-2-amine (PubChem CID 103149075) has the molecular formula C11H18ClF2N3O and a molecular weight of 281.73 g/mol. Its IUPAC name is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(2,2-difluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(2,2-difluoroethoxy)butan-2-amine
PubChem CID103149075
Molecular FormulaC11H18ClF2N3O
Molecular Weight281.73 g/mol
Exact Mass281.11
IUPAC Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(2,2-difluoroethoxy)butan-2-amine
SMILESCc1nn(C)c(Cl)c1CC(N)CCOCC(F)F
InChIInChI=1S/C11H18ClF2N3O/c1-7-9(11(12)17(2)16-7)5-8(15)3-4-18-6-10(13)14/h8,10H,3-6,15H2,1-2H3
InChIKeyKMQKFJJLDBHXFZ-UHFFFAOYSA-N
XLogP1.92
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.73
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(2,2-difluoroethoxy)butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(2,2-difluoroethoxy)butan-2-amine?
The IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(2,2-difluoroethoxy)butan-2-amine (CID 103149075) is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(2,2-difluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(2,2-difluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(2,2-difluoroethoxy)butan-2-amine is Cc1nn(C)c(Cl)c1CC(N)CCOCC(F)F.
What is the InChIKey of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(2,2-difluoroethoxy)butan-2-amine?
The InChIKey is KMQKFJJLDBHXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClF2N3O/c1-7-9(11(12)17(2)16-7)5-8(15)3-4-18-6-10(13)14/h8,10H,3-6,15H2,1-2H3.
What are the key properties of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(2,2-difluoroethoxy)butan-2-amine?
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(2,2-difluoroethoxy)butan-2-amine has a molecular weight of 281.73 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(2,2-difluoroethoxy)butan-2-amine is sourced from PubChem (CID 103149075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).