8-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2,2-dimethylchromen-7-ol

C20H19ClN2O2 — CID 163322327

IUPAC8-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2,2-dimethylchromen-7-ol
SMILESCC1(C)C=Cc2ccc(O)c(C3=NNC(c4ccc(Cl)cc4)C3)c2O1
InChIInChI=1S/C20H19ClN2O2/c1-20(2)10-9-13-5-8-17(24)18(19(13)25-20)16-11-15(22-23-16)12-3-6-14(21)7-4-12/h3-10,15,22,24H,11H2,1-2H3
InChIKeyZXGCKXYHNYMBSZ-UHFFFAOYSA-N
MW354.84 g/mol
LogP4.67
Rot. Bonds2

About 8-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2,2-dimethylchromen-7-ol

8-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2,2-dimethylchromen-7-ol (PubChem CID 163322327) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 8-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2,2-dimethylchromen-7-ol.

Molecular Properties

Compound Name8-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2,2-dimethylchromen-7-ol
PubChem CID163322327
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name8-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2,2-dimethylchromen-7-ol
SMILESCC1(C)C=Cc2ccc(O)c(C3=NNC(c4ccc(Cl)cc4)C3)c2O1
InChIInChI=1S/C20H19ClN2O2/c1-20(2)10-9-13-5-8-17(24)18(19(13)25-20)16-11-15(22-23-16)12-3-6-14(21)7-4-12/h3-10,15,22,24H,11H2,1-2H3
InChIKeyZXGCKXYHNYMBSZ-UHFFFAOYSA-N
XLogP4.67
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 8-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2,2-dimethylchromen-7-ol?
The IUPAC name of 8-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2,2-dimethylchromen-7-ol (CID 163322327) is 8-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2,2-dimethylchromen-7-ol.
What is the SMILES notation for 8-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2,2-dimethylchromen-7-ol?
The canonical SMILES for 8-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2,2-dimethylchromen-7-ol is CC1(C)C=Cc2ccc(O)c(C3=NNC(c4ccc(Cl)cc4)C3)c2O1.
What is the InChIKey of 8-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2,2-dimethylchromen-7-ol?
The InChIKey is ZXGCKXYHNYMBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-20(2)10-9-13-5-8-17(24)18(19(13)25-20)16-11-15(22-23-16)12-3-6-14(21)7-4-12/h3-10,15,22,24H,11H2,1-2H3.
What are the key properties of 8-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2,2-dimethylchromen-7-ol?
8-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2,2-dimethylchromen-7-ol has a molecular weight of 354.84 g/mol, XLogP of 4.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2,2-dimethylchromen-7-ol is sourced from PubChem (CID 163322327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).