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

C13H13ClN4O — CID 911317

IUPAC2-[(5S)-5-(5-chloro-1-methylimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
SMILESCn1c(Cl)cnc1[C@@H]1CC(c2ccccc2O)=NN1
InChIInChI=1S/C13H13ClN4O/c1-18-12(14)7-15-13(18)10-6-9(16-17-10)8-4-2-3-5-11(8)19/h2-5,7,10,17,19H,6H2,1H3/t10-/m0/s1
InChIKeyMCCSMFRLGURJQH-JTQLQIEISA-N
MW276.73 g/mol
LogP2.22
Rot. Bonds2

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

2-[(5S)-5-(5-chloro-1-methylimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol (PubChem CID 911317) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is 2-[(5S)-5-(5-chloro-1-methylimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[(5S)-5-(5-chloro-1-methylimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
PubChem CID911317
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC Name2-[(5S)-5-(5-chloro-1-methylimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
SMILESCn1c(Cl)cnc1[C@@H]1CC(c2ccccc2O)=NN1
InChIInChI=1S/C13H13ClN4O/c1-18-12(14)7-15-13(18)10-6-9(16-17-10)8-4-2-3-5-11(8)19/h2-5,7,10,17,19H,6H2,1H3/t10-/m0/s1
InChIKeyMCCSMFRLGURJQH-JTQLQIEISA-N
XLogP2.22
TPSA62.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-chloro-1-methylimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol?
The IUPAC name of 2-[(5S)-5-(5-chloro-1-methylimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol (CID 911317) is 2-[(5S)-5-(5-chloro-1-methylimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 2-[(5S)-5-(5-chloro-1-methylimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 2-[(5S)-5-(5-chloro-1-methylimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol is Cn1c(Cl)cnc1[C@@H]1CC(c2ccccc2O)=NN1.
What is the InChIKey of 2-[(5S)-5-(5-chloro-1-methylimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol?
The InChIKey is MCCSMFRLGURJQH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13ClN4O/c1-18-12(14)7-15-13(18)10-6-9(16-17-10)8-4-2-3-5-11(8)19/h2-5,7,10,17,19H,6H2,1H3/t10-/m0/s1.
What are the key properties of 2-[(5S)-5-(5-chloro-1-methylimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol?
2-[(5S)-5-(5-chloro-1-methylimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol has a molecular weight of 276.73 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-(5-chloro-1-methylimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 911317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).