2-[5-(4-methoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one

C27H25N3O4S — CID 171851757

IUPAC2-[5-(4-methoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESCOc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(OCc4ccccc4)c(OC)c3)C2)cc1
InChIInChI=1S/C27H25N3O4S/c1-32-21-11-8-19(9-12-21)22-15-23(30(29-22)27-28-26(31)17-35-27)20-10-13-24(25(14-20)33-2)34-16-18-6-4-3-5-7-18/h3-14,23H,15-17H2,1-2H3
InChIKeyRXXAHGQCKHSHKW-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.06
Rot. Bonds7

About 2-[5-(4-methoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one

2-[5-(4-methoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 171851757) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
PubChem CID171851757
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name2-[5-(4-methoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESCOc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(OCc4ccccc4)c(OC)c3)C2)cc1
InChIInChI=1S/C27H25N3O4S/c1-32-21-11-8-19(9-12-21)22-15-23(30(29-22)27-28-26(31)17-35-27)20-10-13-24(25(14-20)33-2)34-16-18-6-4-3-5-7-18/h3-14,23H,15-17H2,1-2H3
InChIKeyRXXAHGQCKHSHKW-UHFFFAOYSA-N
XLogP5.06
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 66488710
2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 66488580
(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7380769
4-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one
CID 66488350
2-[4-[(3R)-2,5-diphenyl-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetic acid
CID 7675432
5-(4-methoxyphenyl)-3-naphthalen-2-yl-2-phenyl-3,4-dihydropyrazole
CID 71525008
5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 2883031
2,3-diphenyl-5-(4-phenylmethoxyphenyl)-3,4-dihydropyrazole
CID 50886955
(5S,10bS)-5-(3-methoxy-4-phenylmethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454809
2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
CID 124848692
(5Z)-5-[(2-methoxyphenyl)methylidene]-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 50740940
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one
CID 94534261

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The IUPAC name of 2-[5-(4-methoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 171851757) is 2-[5-(4-methoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The canonical SMILES for 2-[5-(4-methoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is COc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(OCc4ccccc4)c(OC)c3)C2)cc1.
What is the InChIKey of 2-[5-(4-methoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The InChIKey is RXXAHGQCKHSHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-32-21-11-8-19(9-12-21)22-15-23(30(29-22)27-28-26(31)17-35-27)20-10-13-24(25(14-20)33-2)34-16-18-6-4-3-5-7-18/h3-14,23H,15-17H2,1-2H3.
What are the key properties of 2-[5-(4-methoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
2-[5-(4-methoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one has a molecular weight of 487.58 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 171851757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).