4-bromo-2-[(5S)-3-thiophen-2-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol

C13H11BrN2OS — CID 40729419

IUPAC4-bromo-2-[(5S)-3-thiophen-2-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol
SMILESOc1ccc(Br)cc1[C@@H]1CC(c2cccs2)=NN1
InChIInChI=1S/C13H11BrN2OS/c14-8-3-4-12(17)9(6-8)10-7-11(16-15-10)13-2-1-5-18-13/h1-6,10,15,17H,7H2/t10-/m0/s1
InChIKeyPBWOOWZSPXZERE-JTQLQIEISA-N
MW323.22 g/mol
LogP3.65
Rot. Bonds2

About 4-bromo-2-[(5S)-3-thiophen-2-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol

4-bromo-2-[(5S)-3-thiophen-2-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol (PubChem CID 40729419) has the molecular formula C13H11BrN2OS and a molecular weight of 323.22 g/mol. Its IUPAC name is 4-bromo-2-[(5S)-3-thiophen-2-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(5S)-3-thiophen-2-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol
PubChem CID40729419
Molecular FormulaC13H11BrN2OS
Molecular Weight323.22 g/mol
Exact Mass321.98
IUPAC Name4-bromo-2-[(5S)-3-thiophen-2-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol
SMILESOc1ccc(Br)cc1[C@@H]1CC(c2cccs2)=NN1
InChIInChI=1S/C13H11BrN2OS/c14-8-3-4-12(17)9(6-8)10-7-11(16-15-10)13-2-1-5-18-13/h1-6,10,15,17H,7H2/t10-/m0/s1
InChIKeyPBWOOWZSPXZERE-JTQLQIEISA-N
XLogP3.65
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[3-(furan-3-yl)-4,5-dihydro-1H-pyrazol-5-yl]phenol
CID 3645941
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CID 92698001
5-(3,4-difluorophenyl)-3-thiophen-2-yl-4,5-dihydro-1H-pyrazole
CID 18175459
5-[4-(4-fluorophenyl)phenyl]-3-thiophen-2-yl-4,5-dihydro-1H-pyrazole
CID 18175524
4-methyl-2-[3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol
CID 43826645
5-[4-(methylsulfanylmethyl)phenyl]-3-thiophen-2-yl-4,5-dihydro-1H-pyrazole
CID 18175574
9-methyl-3-(3-thiophen-2-yl-4,5-dihydro-1H-pyrazol-5-yl)carbazole
CID 70688828
4-fluoro-2-(5-thiophen-2-yl-4,5-dihydro-1H-pyrazol-3-yl)phenol;hydrochloride
CID 154829393
4-bromo-2-piperidin-2-ylphenol
CID 82623427
2-[(5S)-5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
CID 135674916
4-(5-thiophen-2-yl-4,5-dihydro-1H-pyrazol-3-yl)phenol
CID 4738378
2-[(5S,10bS)-9-bromo-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol
CID 92836264

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5S)-3-thiophen-2-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol?
The IUPAC name of 4-bromo-2-[(5S)-3-thiophen-2-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol (CID 40729419) is 4-bromo-2-[(5S)-3-thiophen-2-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol.
What is the SMILES notation for 4-bromo-2-[(5S)-3-thiophen-2-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol?
The canonical SMILES for 4-bromo-2-[(5S)-3-thiophen-2-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol is Oc1ccc(Br)cc1[C@@H]1CC(c2cccs2)=NN1.
What is the InChIKey of 4-bromo-2-[(5S)-3-thiophen-2-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol?
The InChIKey is PBWOOWZSPXZERE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H11BrN2OS/c14-8-3-4-12(17)9(6-8)10-7-11(16-15-10)13-2-1-5-18-13/h1-6,10,15,17H,7H2/t10-/m0/s1.
What are the key properties of 4-bromo-2-[(5S)-3-thiophen-2-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol?
4-bromo-2-[(5S)-3-thiophen-2-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol has a molecular weight of 323.22 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5S)-3-thiophen-2-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol is sourced from PubChem (CID 40729419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).