3-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole

C17H15ClN2O2 — CID 56643533

IUPAC3-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole
SMILESClc1ccc(C2=NNC(c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C17H15ClN2O2/c18-13-4-1-11(2-5-13)14-10-15(20-19-14)12-3-6-16-17(9-12)22-8-7-21-16/h1-6,9,15,20H,7-8,10H2
InChIKeyKBKLDEUOBGTCCR-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.55
Rot. Bonds2

About 3-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole

3-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole (PubChem CID 56643533) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole
PubChem CID56643533
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name3-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole
SMILESClc1ccc(C2=NNC(c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C17H15ClN2O2/c18-13-4-1-11(2-5-13)14-10-15(20-19-14)12-3-6-16-17(9-12)22-8-7-21-16/h1-6,9,15,20H,7-8,10H2
InChIKeyKBKLDEUOBGTCCR-UHFFFAOYSA-N
XLogP3.55
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-methoxyphenol
CID 15354441
4-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-methoxyphenol
CID 145986363
4-chloro-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
CID 4048231
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-4,5-dihydro-1H-pyrazole
CID 56643526
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazole
CID 56643534
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)-4,5-dihydro-1H-pyrazole
CID 56643535
5-(2,6-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazole
CID 42643484
1,4-Benzodioxin-6-propanamine, 2,3-dihydro-alpha-(4-chlorophenyl)-, hydrochloride
CID 56688
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol
CID 2922900
1-[5-(4-Chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71552442
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazole
CID 171344753
4-chloro-2-(5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl)phenol
CID 2887894

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole?
The IUPAC name of 3-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole (CID 56643533) is 3-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole is Clc1ccc(C2=NNC(c3ccc4c(c3)OCCO4)C2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole?
The InChIKey is KBKLDEUOBGTCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c18-13-4-1-11(2-5-13)14-10-15(20-19-14)12-3-6-16-17(9-12)22-8-7-21-16/h1-6,9,15,20H,7-8,10H2.
What are the key properties of 3-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole?
3-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole has a molecular weight of 314.77 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole is sourced from PubChem (CID 56643533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).