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

C17H13ClN2O2 — CID 142469501

IUPAC3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole
SMILESClc1cccc(-c2cc(-c3ccc4c(c3)OCCO4)[nH]n2)c1
InChIInChI=1S/C17H13ClN2O2/c18-13-3-1-2-11(8-13)14-10-15(20-19-14)12-4-5-16-17(9-12)22-7-6-21-16/h1-5,8-10H,6-7H2,(H,19,20)
InChIKeyHFGOEXXQNONVPS-UHFFFAOYSA-N
MW312.76 g/mol
LogP4.17
Rot. Bonds2

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

3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole (PubChem CID 142469501) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole
PubChem CID142469501
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole
SMILESClc1cccc(-c2cc(-c3ccc4c(c3)OCCO4)[nH]n2)c1
InChIInChI=1S/C17H13ClN2O2/c18-13-3-1-2-11(8-13)14-10-15(20-19-14)12-4-5-16-17(9-12)22-7-6-21-16/h1-5,8-10H,6-7H2,(H,19,20)
InChIKeyHFGOEXXQNONVPS-UHFFFAOYSA-N
XLogP4.17
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole?
The IUPAC name of 3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole (CID 142469501) is 3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole.
What is the SMILES notation for 3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole?
The canonical SMILES for 3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole is Clc1cccc(-c2cc(-c3ccc4c(c3)OCCO4)[nH]n2)c1.
What is the InChIKey of 3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole?
The InChIKey is HFGOEXXQNONVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c18-13-3-1-2-11(8-13)14-10-15(20-19-14)12-4-5-16-17(9-12)22-7-6-21-16/h1-5,8-10H,6-7H2,(H,19,20).
What are the key properties of 3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole?
3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole has a molecular weight of 312.76 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole is sourced from PubChem (CID 142469501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).