2-[3-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole

C26H20ClN3O3S — CID 71508795

IUPAC2-[3-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(N3N=C(c4ccc(Cl)cc4)CC3c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C26H20ClN3O3S/c1-31-20-9-4-17(5-10-20)22-14-34-26(28-22)30-23(18-6-11-24-25(12-18)33-15-32-24)13-21(29-30)16-2-7-19(27)8-3-16/h2-12,14,23H,13,15H2,1H3
InChIKeyCHRKZFWKGBILBP-UHFFFAOYSA-N
MW489.98 g/mol
LogP6.56
Rot. Bonds5

About 2-[3-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole

2-[3-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole (PubChem CID 71508795) has the molecular formula C26H20ClN3O3S and a molecular weight of 489.98 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
PubChem CID71508795
Molecular FormulaC26H20ClN3O3S
Molecular Weight489.98 g/mol
Exact Mass489.09
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(N3N=C(c4ccc(Cl)cc4)CC3c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C26H20ClN3O3S/c1-31-20-9-4-17(5-10-20)22-14-34-26(28-22)30-23(18-6-11-24-25(12-18)33-15-32-24)13-21(29-30)16-2-7-19(27)8-3-16/h2-12,14,23H,13,15H2,1H3
InChIKeyCHRKZFWKGBILBP-UHFFFAOYSA-N
XLogP6.56
TPSA56.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.98
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole (CID 71508795) is 2-[3-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole is COc1ccc(-c2csc(N3N=C(c4ccc(Cl)cc4)CC3c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The InChIKey is CHRKZFWKGBILBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O3S/c1-31-20-9-4-17(5-10-20)22-14-34-26(28-22)30-23(18-6-11-24-25(12-18)33-15-32-24)13-21(29-30)16-2-7-19(27)8-3-16/h2-12,14,23H,13,15H2,1H3.
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
2-[3-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole has a molecular weight of 489.98 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 71508795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).