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

C17H17ClN2O3 — CID 2887894

IUPAC4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
SMILESCOc1ccc(C2CC(c3cc(Cl)ccc3O)=NN2)cc1OC
InChIInChI=1S/C17H17ClN2O3/c1-22-16-6-3-10(7-17(16)23-2)13-9-14(20-19-13)12-8-11(18)4-5-15(12)21/h3-8,13,19,21H,9H2,1-2H3
InChIKeyPUKQIDQVJKYYLC-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.50
Rot. Bonds4

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

4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol (PubChem CID 2887894) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
PubChem CID2887894
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
SMILESCOc1ccc(C2CC(c3cc(Cl)ccc3O)=NN2)cc1OC
InChIInChI=1S/C17H17ClN2O3/c1-22-16-6-3-10(7-17(16)23-2)13-9-14(20-19-13)12-8-11(18)4-5-15(12)21/h3-8,13,19,21H,9H2,1-2H3
InChIKeyPUKQIDQVJKYYLC-UHFFFAOYSA-N
XLogP3.50
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.50
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 4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol?
The IUPAC name of 4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol (CID 2887894) is 4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol is COc1ccc(C2CC(c3cc(Cl)ccc3O)=NN2)cc1OC.
What is the InChIKey of 4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol?
The InChIKey is PUKQIDQVJKYYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-22-16-6-3-10(7-17(16)23-2)13-9-14(20-19-13)12-8-11(18)4-5-15(12)21/h3-8,13,19,21H,9H2,1-2H3.
What are the key properties of 4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol?
4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol has a molecular weight of 332.79 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 2887894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).