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

C15H13BrN2O — CID 135674916

IUPAC2-[(5S)-5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
SMILESOc1ccccc1C1=NN[C@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C15H13BrN2O/c16-11-7-5-10(6-8-11)13-9-14(18-17-13)12-3-1-2-4-15(12)19/h1-8,13,17,19H,9H2/t13-/m0/s1
InChIKeyARSOKDMOVPQBQS-ZDUSSCGKSA-N
MW317.19 g/mol
LogP3.59
Rot. Bonds2

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

2-[(5S)-5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol (PubChem CID 135674916) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 2-[(5S)-5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[(5S)-5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
PubChem CID135674916
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name2-[(5S)-5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
SMILESOc1ccccc1C1=NN[C@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C15H13BrN2O/c16-11-7-5-10(6-8-11)13-9-14(18-17-13)12-3-1-2-4-15(12)19/h1-8,13,17,19H,9H2/t13-/m0/s1
InChIKeyARSOKDMOVPQBQS-ZDUSSCGKSA-N
XLogP3.59
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol?
The IUPAC name of 2-[(5S)-5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol (CID 135674916) is 2-[(5S)-5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 2-[(5S)-5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 2-[(5S)-5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol is Oc1ccccc1C1=NN[C@H](c2ccc(Br)cc2)C1.
What is the InChIKey of 2-[(5S)-5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol?
The InChIKey is ARSOKDMOVPQBQS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H13BrN2O/c16-11-7-5-10(6-8-11)13-9-14(18-17-13)12-3-1-2-4-15(12)19/h1-8,13,17,19H,9H2/t13-/m0/s1.
What are the key properties of 2-[(5S)-5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol?
2-[(5S)-5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol has a molecular weight of 317.19 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 135674916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).