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

C18H19ClN2O — CID 43826665

IUPAC2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-propan-2-ylphenol
SMILESCC(C)c1ccc(O)c(C2CC(c3ccc(Cl)cc3)=NN2)c1
InChIInChI=1S/C18H19ClN2O/c1-11(2)13-5-8-18(22)15(9-13)17-10-16(20-21-17)12-3-6-14(19)7-4-12/h3-9,11,17,21-22H,10H2,1-2H3
InChIKeyBCDPZSHJUCVCQX-UHFFFAOYSA-N
MW314.82 g/mol
LogP4.61
Rot. Bonds3

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

2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-propan-2-ylphenol (PubChem CID 43826665) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-propan-2-ylphenol.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-propan-2-ylphenol
PubChem CID43826665
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC Name2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-propan-2-ylphenol
SMILESCC(C)c1ccc(O)c(C2CC(c3ccc(Cl)cc3)=NN2)c1
InChIInChI=1S/C18H19ClN2O/c1-11(2)13-5-8-18(22)15(9-13)17-10-16(20-21-17)12-3-6-14(19)7-4-12/h3-9,11,17,21-22H,10H2,1-2H3
InChIKeyBCDPZSHJUCVCQX-UHFFFAOYSA-N
XLogP4.61
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-propan-2-ylphenol?
The IUPAC name of 2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-propan-2-ylphenol (CID 43826665) is 2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-propan-2-ylphenol.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-propan-2-ylphenol?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-propan-2-ylphenol is CC(C)c1ccc(O)c(C2CC(c3ccc(Cl)cc3)=NN2)c1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-propan-2-ylphenol?
The InChIKey is BCDPZSHJUCVCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O/c1-11(2)13-5-8-18(22)15(9-13)17-10-16(20-21-17)12-3-6-14(19)7-4-12/h3-9,11,17,21-22H,10H2,1-2H3.
What are the key properties of 2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-propan-2-ylphenol?
2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-propan-2-ylphenol has a molecular weight of 314.82 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-propan-2-ylphenol is sourced from PubChem (CID 43826665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).