2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutanamide

C13H12BrF2N3O2 — CID 71008947

IUPAC2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutanamide
SMILESNC(=O)C(c1cnn(-c2cccc(Br)c2)c1)C(F)(F)CO
InChIInChI=1S/C13H12BrF2N3O2/c14-9-2-1-3-10(4-9)19-6-8(5-18-19)11(12(17)21)13(15,16)7-20/h1-6,11,20H,7H2,(H2,17,21)
InChIKeyMRRHPZMQFBJACZ-UHFFFAOYSA-N
MW360.16 g/mol
LogP1.83
Rot. Bonds5

About 2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutanamide

2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutanamide (PubChem CID 71008947) has the molecular formula C13H12BrF2N3O2 and a molecular weight of 360.16 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutanamide.

Molecular Properties

Compound Name2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutanamide
PubChem CID71008947
Molecular FormulaC13H12BrF2N3O2
Molecular Weight360.16 g/mol
Exact Mass359.01
IUPAC Name2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutanamide
SMILESNC(=O)C(c1cnn(-c2cccc(Br)c2)c1)C(F)(F)CO
InChIInChI=1S/C13H12BrF2N3O2/c14-9-2-1-3-10(4-9)19-6-8(5-18-19)11(12(17)21)13(15,16)7-20/h1-6,11,20H,7H2,(H2,17,21)
InChIKeyMRRHPZMQFBJACZ-UHFFFAOYSA-N
XLogP1.83
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutan-1-ol
CID 71009106
1-(3-bromophenyl)pyrazol-4-amine
CID 43542774
3-[1-(3-fluorophenyl)pyrazol-4-yl]-2,3-dihydroxypropanamide
CID 171869552
2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 60998789
[[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butyl-oxidosulfanium
CID 173487326
3-(4-propan-2-ylpyrazol-1-yl)benzoic acid
CID 84793615
3-bromo-1-[1-(3-fluorophenyl)pyrazol-4-yl]propane-1,2-diol
CID 171861355
(3R)-3-amino-3-(3-bromophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171239255
(4-bromo-2-fluorophenyl)-(1-phenylpyrazol-4-yl)methanamine
CID 43322483
(5-tert-butyl-3-pyridinyl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate
CID 166372918
2,2-difluoro-3-[1-(1-phenylpyrazol-4-yl)ethylamino]propan-1-ol
CID 104860544
2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 62398863

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutanamide?
The IUPAC name of 2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutanamide (CID 71008947) is 2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutanamide.
What is the SMILES notation for 2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutanamide?
The canonical SMILES for 2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutanamide is NC(=O)C(c1cnn(-c2cccc(Br)c2)c1)C(F)(F)CO.
What is the InChIKey of 2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutanamide?
The InChIKey is MRRHPZMQFBJACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2N3O2/c14-9-2-1-3-10(4-9)19-6-8(5-18-19)11(12(17)21)13(15,16)7-20/h1-6,11,20H,7H2,(H2,17,21).
What are the key properties of 2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutanamide?
2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutanamide has a molecular weight of 360.16 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutanamide is sourced from PubChem (CID 71008947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).