3-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]-1,1-difluoropropan-2-ol

C12H21F2N3O — CID 103788025

IUPAC3-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]-1,1-difluoropropan-2-ol
SMILESCCn1nc(C)c(C(C)NCC(O)C(F)F)c1C
InChIInChI=1S/C12H21F2N3O/c1-5-17-9(4)11(8(3)16-17)7(2)15-6-10(18)12(13)14/h7,10,12,15,18H,5-6H2,1-4H3
InChIKeyKDPVLWUWEYHDIT-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.80
Rot. Bonds6

About 3-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]-1,1-difluoropropan-2-ol

3-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]-1,1-difluoropropan-2-ol (PubChem CID 103788025) has the molecular formula C12H21F2N3O and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name3-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]-1,1-difluoropropan-2-ol
PubChem CID103788025
Molecular FormulaC12H21F2N3O
Molecular Weight261.32 g/mol
Exact Mass261.17
IUPAC Name3-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]-1,1-difluoropropan-2-ol
SMILESCCn1nc(C)c(C(C)NCC(O)C(F)F)c1C
InChIInChI=1S/C12H21F2N3O/c1-5-17-9(4)11(8(3)16-17)7(2)15-6-10(18)12(13)14/h7,10,12,15,18H,5-6H2,1-4H3
InChIKeyKDPVLWUWEYHDIT-UHFFFAOYSA-N
XLogP1.80
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]-1,1-difluoropropan-2-ol?
The IUPAC name of 3-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]-1,1-difluoropropan-2-ol (CID 103788025) is 3-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]-1,1-difluoropropan-2-ol.
What is the SMILES notation for 3-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]-1,1-difluoropropan-2-ol?
The canonical SMILES for 3-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]-1,1-difluoropropan-2-ol is CCn1nc(C)c(C(C)NCC(O)C(F)F)c1C.
What is the InChIKey of 3-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]-1,1-difluoropropan-2-ol?
The InChIKey is KDPVLWUWEYHDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N3O/c1-5-17-9(4)11(8(3)16-17)7(2)15-6-10(18)12(13)14/h7,10,12,15,18H,5-6H2,1-4H3.
What are the key properties of 3-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]-1,1-difluoropropan-2-ol?
3-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]-1,1-difluoropropan-2-ol has a molecular weight of 261.32 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]-1,1-difluoropropan-2-ol is sourced from PubChem (CID 103788025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).