5-cyclobutylidene-4-(4-methoxyphenyl)-3-methyl-8,9-diphenyl-1H-pyrazolo[5,1-c][1,2,4]thiadiazepine

C30H27N3OS — CID 134315474

IUPAC5-cyclobutylidene-4-(4-methoxyphenyl)-3-methyl-8,9-diphenyl-1H-pyrazolo[5,1-c][1,2,4]thiadiazepine
SMILESCOc1ccc(-c2c(C)s[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=C2CCC2)cc1
InChIInChI=1S/C30H27N3OS/c1-20-26(22-16-18-25(34-2)19-17-22)29(24-14-9-15-24)33-30(32-35-20)27(21-10-5-3-6-11-21)28(31-33)23-12-7-4-8-13-23/h3-8,10-13,16-19,32H,9,14-15H2,1-2H3
InChIKeyYUUVDFBGUBXDPY-UHFFFAOYSA-N
MW477.63 g/mol
LogP7.22
Rot. Bonds4

About 5-cyclobutylidene-4-(4-methoxyphenyl)-3-methyl-8,9-diphenyl-1H-pyrazolo[5,1-c][1,2,4]thiadiazepine

5-cyclobutylidene-4-(4-methoxyphenyl)-3-methyl-8,9-diphenyl-1H-pyrazolo[5,1-c][1,2,4]thiadiazepine (PubChem CID 134315474) has the molecular formula C30H27N3OS and a molecular weight of 477.63 g/mol. Its IUPAC name is 5-cyclobutylidene-4-(4-methoxyphenyl)-3-methyl-8,9-diphenyl-1H-pyrazolo[5,1-c][1,2,4]thiadiazepine.

Molecular Properties

Compound Name5-cyclobutylidene-4-(4-methoxyphenyl)-3-methyl-8,9-diphenyl-1H-pyrazolo[5,1-c][1,2,4]thiadiazepine
PubChem CID134315474
Molecular FormulaC30H27N3OS
Molecular Weight477.63 g/mol
Exact Mass477.19
IUPAC Name5-cyclobutylidene-4-(4-methoxyphenyl)-3-methyl-8,9-diphenyl-1H-pyrazolo[5,1-c][1,2,4]thiadiazepine
SMILESCOc1ccc(-c2c(C)s[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=C2CCC2)cc1
InChIInChI=1S/C30H27N3OS/c1-20-26(22-16-18-25(34-2)19-17-22)29(24-14-9-15-24)33-30(32-35-20)27(21-10-5-3-6-11-21)28(31-33)23-12-7-4-8-13-23/h3-8,10-13,16-19,32H,9,14-15H2,1-2H3
InChIKeyYUUVDFBGUBXDPY-UHFFFAOYSA-N
XLogP7.22
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 56589754
5-chloro-7-methoxy-6-(4-methoxyphenyl)-2,3-diphenylpyrazolo[1,5-a]pyrimidine;ethane
CID 142295561
1-methoxy-4-(2-phenylcyclopenten-1-yl)benzene
CID 13444266
4-(4-methoxyphenyl)-2-[4-[4-(4-methoxyphenyl)-5-phenyl-1H-imidazol-2-yl]phenyl]-5-phenyl-1H-imidazole
CID 136591177
5,7-ditert-butyl-3-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine
CID 11165871
4,5-bis[4-(4-methoxyphenyl)phenyl]-2-phenyl-1H-imidazole
CID 86068927
6-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-2-carboxylic acid
CID 137277917
5-(4-methoxyphenyl)-6-phenyl-9,10,11,12-tetrahydroindazolo[3,2-a]isoquinoline
CID 50923844
3-(4-methoxyphenyl)-2-phenyl-6,7-dihydro-5H-indazol-4-one
CID 3541773
2-(3-methoxyphenyl)-3-(4-methoxyphenyl)-5,6,7-trimethylpyrazolo[1,5-a]pyrimidine
CID 11222555
4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 135584536

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutylidene-4-(4-methoxyphenyl)-3-methyl-8,9-diphenyl-1H-pyrazolo[5,1-c][1,2,4]thiadiazepine?
The IUPAC name of 5-cyclobutylidene-4-(4-methoxyphenyl)-3-methyl-8,9-diphenyl-1H-pyrazolo[5,1-c][1,2,4]thiadiazepine (CID 134315474) is 5-cyclobutylidene-4-(4-methoxyphenyl)-3-methyl-8,9-diphenyl-1H-pyrazolo[5,1-c][1,2,4]thiadiazepine.
What is the SMILES notation for 5-cyclobutylidene-4-(4-methoxyphenyl)-3-methyl-8,9-diphenyl-1H-pyrazolo[5,1-c][1,2,4]thiadiazepine?
The canonical SMILES for 5-cyclobutylidene-4-(4-methoxyphenyl)-3-methyl-8,9-diphenyl-1H-pyrazolo[5,1-c][1,2,4]thiadiazepine is COc1ccc(-c2c(C)s[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=C2CCC2)cc1.
What is the InChIKey of 5-cyclobutylidene-4-(4-methoxyphenyl)-3-methyl-8,9-diphenyl-1H-pyrazolo[5,1-c][1,2,4]thiadiazepine?
The InChIKey is YUUVDFBGUBXDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3OS/c1-20-26(22-16-18-25(34-2)19-17-22)29(24-14-9-15-24)33-30(32-35-20)27(21-10-5-3-6-11-21)28(31-33)23-12-7-4-8-13-23/h3-8,10-13,16-19,32H,9,14-15H2,1-2H3.
What are the key properties of 5-cyclobutylidene-4-(4-methoxyphenyl)-3-methyl-8,9-diphenyl-1H-pyrazolo[5,1-c][1,2,4]thiadiazepine?
5-cyclobutylidene-4-(4-methoxyphenyl)-3-methyl-8,9-diphenyl-1H-pyrazolo[5,1-c][1,2,4]thiadiazepine has a molecular weight of 477.63 g/mol, XLogP of 7.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutylidene-4-(4-methoxyphenyl)-3-methyl-8,9-diphenyl-1H-pyrazolo[5,1-c][1,2,4]thiadiazepine is sourced from PubChem (CID 134315474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).