3-[(1-benzylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol

C14H17F2N3O — CID 104857456

IUPAC3-[(1-benzylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C14H17F2N3O/c15-14(16,11-20)10-17-6-13-7-18-19(9-13)8-12-4-2-1-3-5-12/h1-5,7,9,17,20H,6,8,10-11H2
InChIKeyXLVSBLXOAKUHKQ-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.65
Rot. Bonds7

About 3-[(1-benzylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol

3-[(1-benzylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol (PubChem CID 104857456) has the molecular formula C14H17F2N3O and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[(1-benzylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(1-benzylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol
PubChem CID104857456
Molecular FormulaC14H17F2N3O
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name3-[(1-benzylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C14H17F2N3O/c15-14(16,11-20)10-17-6-13-7-18-19(9-13)8-12-4-2-1-3-5-12/h1-5,7,9,17,20H,6,8,10-11H2
InChIKeyXLVSBLXOAKUHKQ-UHFFFAOYSA-N
XLogP1.65
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

((1-benzyl-1H-pyrazol-4-yl)methyl)(methyl)amine
CID 7131412
(1-benzyl-1H-pyrazol-4-yl)methanamine
CID 24704245
1-[[4-(Trifluoromethyl)phenyl]methylamino]-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 2809228
N-[(1-benzylpyrazol-4-yl)methyl]-3,3,3-trifluoropropanamide
CID 47036218
N-[(3,4-difluorophenyl)methyl]-2-pyrazol-1-ylethanamine
CID 53534777
N-[(2,4-difluorophenyl)methyl]-2-pyrazol-1-ylethanamine
CID 53536743
N-[(2-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 53614786
Sdccgsbi-0114811.P001
CID 45192921
3-(4-Fluorophenyl)-2-(3-pyrazol-1-ylpropylamino)propan-1-ol
CID 155119483
1-Benzyl-4-(trifluoromethyl)pyrazole
CID 91079780
(1-(2-phenylethyl)-1H-pyrazol-4-yl)methanol
CID 62730543
(1-Ethylpyrazol-4-yl)-[(4-fluorophenyl)methylamino]methanol
CID 171362194

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(1-benzylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol (CID 104857456) is 3-[(1-benzylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(1-benzylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(1-benzylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol is OCC(F)(F)CNCc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 3-[(1-benzylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol?
The InChIKey is XLVSBLXOAKUHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O/c15-14(16,11-20)10-17-6-13-7-18-19(9-13)8-12-4-2-1-3-5-12/h1-5,7,9,17,20H,6,8,10-11H2.
What are the key properties of 3-[(1-benzylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol?
3-[(1-benzylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol has a molecular weight of 281.31 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 104857456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).