3-(4-methylthiophen-2-yl)-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C25H25N3OS — CID 3284362

IUPAC3-(4-methylthiophen-2-yl)-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1csc(-c2nn(-c3ccc(OCc4ccccc4)cc3)c3c2CCCCN3)c1
InChIInChI=1S/C25H25N3OS/c1-18-15-23(30-17-18)24-22-9-5-6-14-26-25(22)28(27-24)20-10-12-21(13-11-20)29-16-19-7-3-2-4-8-19/h2-4,7-8,10-13,15,17,26H,5-6,9,14,16H2,1H3
InChIKeyWJDJVBALBRKYJE-UHFFFAOYSA-N
MW415.56 g/mol
LogP6.24
Rot. Bonds5

About 3-(4-methylthiophen-2-yl)-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

3-(4-methylthiophen-2-yl)-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3284362) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is 3-(4-methylthiophen-2-yl)-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(4-methylthiophen-2-yl)-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3284362
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC Name3-(4-methylthiophen-2-yl)-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1csc(-c2nn(-c3ccc(OCc4ccccc4)cc3)c3c2CCCCN3)c1
InChIInChI=1S/C25H25N3OS/c1-18-15-23(30-17-18)24-22-9-5-6-14-26-25(22)28(27-24)20-10-12-21(13-11-20)29-16-19-7-3-2-4-8-19/h2-4,7-8,10-13,15,17,26H,5-6,9,14,16H2,1H3
InChIKeyWJDJVBALBRKYJE-UHFFFAOYSA-N
XLogP6.24
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-fluorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3489963
3-(3-methoxyphenyl)-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3574526
3-(2,4-difluorophenyl)-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3327882
1-(2-ethoxyphenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4223361
3-[(2,4-dichlorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4566440
1-(4-ethylphenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3283827
3-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3659542
1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5174718
3-(1-ethylpiperidin-4-yl)-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4268813
3-(2-iodophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3925288
1-(3,4-dichlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4695634
1-(3-chloro-4-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5140463

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylthiophen-2-yl)-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(4-methylthiophen-2-yl)-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3284362) is 3-(4-methylthiophen-2-yl)-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(4-methylthiophen-2-yl)-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(4-methylthiophen-2-yl)-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1csc(-c2nn(-c3ccc(OCc4ccccc4)cc3)c3c2CCCCN3)c1.
What is the InChIKey of 3-(4-methylthiophen-2-yl)-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is WJDJVBALBRKYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-18-15-23(30-17-18)24-22-9-5-6-14-26-25(22)28(27-24)20-10-12-21(13-11-20)29-16-19-7-3-2-4-8-19/h2-4,7-8,10-13,15,17,26H,5-6,9,14,16H2,1H3.
What are the key properties of 3-(4-methylthiophen-2-yl)-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(4-methylthiophen-2-yl)-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 415.56 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylthiophen-2-yl)-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3284362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).