2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol

C16H15ClN2O — CID 2936980

IUPAC2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol
SMILESCc1ccc(O)c(C2=NNC(c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C16H15ClN2O/c1-10-2-7-16(20)13(8-10)15-9-14(18-19-15)11-3-5-12(17)6-4-11/h2-8,14,18,20H,9H2,1H3
InChIKeyLOMHLTCFVDRIKL-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.79
Rot. Bonds2

About 2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol

2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol (PubChem CID 2936980) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol
PubChem CID2936980
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol
SMILESCc1ccc(O)c(C2=NNC(c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C16H15ClN2O/c1-10-2-7-16(20)13(8-10)15-9-14(18-19-15)11-3-5-12(17)6-4-11/h2-8,14,18,20H,9H2,1H3
InChIKeyLOMHLTCFVDRIKL-UHFFFAOYSA-N
XLogP3.79
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.79
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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Related Compounds

2,4-dichloro-6-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
CID 4359519
Cambridge id 6605013
CID 2905011
2-[3-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol
CID 135971393
2-(5-(4-Fluorophenyl)-4,5-dihydro-1H-pyrazol-3-YL)phenol
CID 3430440
2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
CID 4738346
2-[5-(2-Fluorophenyl)-2-pyrazolin-3-yl]phenol
CID 5175667
2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol
CID 135546206
4-[3-(4-Chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]benzene-1,3-diol
CID 136233023
2-[5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
CID 166633111
2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-[[3-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-hydroxyphenyl]methyl]phenol
CID 53306274
2-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenol
CID 3830634
2-[(5S)-5-(4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
CID 719839

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol?
The IUPAC name of 2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol (CID 2936980) is 2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol?
The canonical SMILES for 2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol is Cc1ccc(O)c(C2=NNC(c3ccc(Cl)cc3)C2)c1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol?
The InChIKey is LOMHLTCFVDRIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-10-2-7-16(20)13(8-10)15-9-14(18-19-15)11-3-5-12(17)6-4-11/h2-8,14,18,20H,9H2,1H3.
What are the key properties of 2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol?
2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol has a molecular weight of 286.76 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol is sourced from PubChem (CID 2936980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).