4-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]butan-1-ol

C11H19F2N3O — CID 122166285

IUPAC4-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]butan-1-ol
SMILESCc1c(CNCCCCO)cnn1CC(F)F
InChIInChI=1S/C11H19F2N3O/c1-9-10(6-14-4-2-3-5-17)7-15-16(9)8-11(12)13/h7,11,14,17H,2-6,8H2,1H3
InChIKeyHKHXRKURGDLBQV-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.32
Rot. Bonds8

About 4-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]butan-1-ol

4-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]butan-1-ol (PubChem CID 122166285) has the molecular formula C11H19F2N3O and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]butan-1-ol.

Molecular Properties

Compound Name4-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]butan-1-ol
PubChem CID122166285
Molecular FormulaC11H19F2N3O
Molecular Weight247.29 g/mol
Exact Mass247.15
IUPAC Name4-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]butan-1-ol
SMILESCc1c(CNCCCCO)cnn1CC(F)F
InChIInChI=1S/C11H19F2N3O/c1-9-10(6-14-4-2-3-5-17)7-15-16(9)8-11(12)13/h7,11,14,17H,2-6,8H2,1H3
InChIKeyHKHXRKURGDLBQV-UHFFFAOYSA-N
XLogP1.32
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.32
H-Bond Donors ≤ 52
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 4-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]butan-1-ol?
The IUPAC name of 4-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]butan-1-ol (CID 122166285) is 4-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]butan-1-ol.
What is the SMILES notation for 4-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]butan-1-ol?
The canonical SMILES for 4-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]butan-1-ol is Cc1c(CNCCCCO)cnn1CC(F)F.
What is the InChIKey of 4-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]butan-1-ol?
The InChIKey is HKHXRKURGDLBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2N3O/c1-9-10(6-14-4-2-3-5-17)7-15-16(9)8-11(12)13/h7,11,14,17H,2-6,8H2,1H3.
What are the key properties of 4-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]butan-1-ol?
4-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]butan-1-ol has a molecular weight of 247.29 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]butan-1-ol is sourced from PubChem (CID 122166285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).