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

C25H20ClN3OS — CID 45151176

IUPAC2-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
SMILESCOc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C25H20ClN3OS/c1-30-21-13-9-18(10-14-21)22-15-24(19-7-11-20(26)12-8-19)29(28-22)25-27-23(16-31-25)17-5-3-2-4-6-17/h2-14,16,24H,15H2,1H3
InChIKeyBSZCGYIMLQWMNM-UHFFFAOYSA-N
MW445.98 g/mol
LogP6.83
Rot. Bonds5

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

2-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole (PubChem CID 45151176) has the molecular formula C25H20ClN3OS and a molecular weight of 445.98 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
PubChem CID45151176
Molecular FormulaC25H20ClN3OS
Molecular Weight445.98 g/mol
Exact Mass445.10
IUPAC Name2-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
SMILESCOc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C25H20ClN3OS/c1-30-21-13-9-18(10-14-21)22-15-24(19-7-11-20(26)12-8-19)29(28-22)25-27-23(16-31-25)17-5-3-2-4-6-17/h2-14,16,24H,15H2,1H3
InChIKeyBSZCGYIMLQWMNM-UHFFFAOYSA-N
XLogP6.83
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.98
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole (CID 45151176) is 2-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole is COc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole?
The InChIKey is BSZCGYIMLQWMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3OS/c1-30-21-13-9-18(10-14-21)22-15-24(19-7-11-20(26)12-8-19)29(28-22)25-27-23(16-31-25)17-5-3-2-4-6-17/h2-14,16,24H,15H2,1H3.
What are the key properties of 2-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole?
2-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole has a molecular weight of 445.98 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole is sourced from PubChem (CID 45151176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).