3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutan-1-ol

C13H14BrF2N3O — CID 71009106

IUPAC3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutan-1-ol
SMILESCC(N)(c1cnn(-c2cccc(Br)c2)c1)C(F)(F)CO
InChIInChI=1S/C13H14BrF2N3O/c1-12(17,13(15,16)8-20)9-6-18-19(7-9)11-4-2-3-10(14)5-11/h2-7,20H,8,17H2,1H3
InChIKeyJAWKRIPBZBQARD-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.44
Rot. Bonds4

About 3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutan-1-ol

3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutan-1-ol (PubChem CID 71009106) has the molecular formula C13H14BrF2N3O and a molecular weight of 346.18 g/mol. Its IUPAC name is 3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutan-1-ol.

Molecular Properties

Compound Name3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutan-1-ol
PubChem CID71009106
Molecular FormulaC13H14BrF2N3O
Molecular Weight346.18 g/mol
Exact Mass345.03
IUPAC Name3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutan-1-ol
SMILESCC(N)(c1cnn(-c2cccc(Br)c2)c1)C(F)(F)CO
InChIInChI=1S/C13H14BrF2N3O/c1-12(17,13(15,16)8-20)9-6-18-19(7-9)11-4-2-3-10(14)5-11/h2-7,20H,8,17H2,1H3
InChIKeyJAWKRIPBZBQARD-UHFFFAOYSA-N
XLogP2.44
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutan-1-ol?
The IUPAC name of 3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutan-1-ol (CID 71009106) is 3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutan-1-ol.
What is the SMILES notation for 3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutan-1-ol?
The canonical SMILES for 3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutan-1-ol is CC(N)(c1cnn(-c2cccc(Br)c2)c1)C(F)(F)CO.
What is the InChIKey of 3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutan-1-ol?
The InChIKey is JAWKRIPBZBQARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2N3O/c1-12(17,13(15,16)8-20)9-6-18-19(7-9)11-4-2-3-10(14)5-11/h2-7,20H,8,17H2,1H3.
What are the key properties of 3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutan-1-ol?
3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutan-1-ol has a molecular weight of 346.18 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutan-1-ol is sourced from PubChem (CID 71009106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).