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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Related Compounds

2-[[1-(4-Bromophenyl)pyrazol-4-yl]methylamino]-2-methylpropane-1,3-diol
CID 84600271
[1-(4-Bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanol
CID 66438123
(R)-4-(1-(3-bromophenyl)-1H-pyrazol-4-yl)-5,5-difluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-2-amine
CID 71008464
4-[1-(3-bromophenyl)pyrazol-4-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine
CID 71008466
(R)-1-[1-(3-bromo-phenyl)-1H-pyrazol-4-yl]-3-cyanato-2,2-difluoro-1-methylpropylamine
CID 71008528
2-[1-(3-Bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutanamide
CID 71008947
(R)-3-amino-3-[1-(3-bromo-phenyl)-1H-pyrazol-4-yl]-2,2-difluoro-butan-1-ol
CID 71008948
(R)-2-methyl-propane-2-sulfinic acid {(R)-1-[1-(3-bromo-phenyl)-1H-pyrazol-4-yl]-2,2-difluoro-3-hydroxy-1-methyl-propyl}-amide
CID 71009123
[3-Amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutyl] cyanate
CID 77980000
N-[2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 77980114
(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-isocyanooxybutan-2-amine
CID 123434795
[1-(3-Bromo-4-fluorophenyl)pyrazol-4-yl]methanol
CID 130121230

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).