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

C18H19N3OS — CID 3911366

IUPAC1-(2-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1ccccc1-n1nc(-c2cccs2)c2c1NCCCC2
InChIInChI=1S/C18H19N3OS/c1-22-15-9-3-2-8-14(15)21-18-13(7-4-5-11-19-18)17(20-21)16-10-6-12-23-16/h2-3,6,8-10,12,19H,4-5,7,11H2,1H3
InChIKeyJNEPDWBFIBVAKA-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.36
Rot. Bonds3

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

1-(2-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3911366) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3911366
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name1-(2-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1ccccc1-n1nc(-c2cccs2)c2c1NCCCC2
InChIInChI=1S/C18H19N3OS/c1-22-15-9-3-2-8-14(15)21-18-13(7-4-5-11-19-18)17(20-21)16-10-6-12-23-16/h2-3,6,8-10,12,19H,4-5,7,11H2,1H3
InChIKeyJNEPDWBFIBVAKA-UHFFFAOYSA-N
XLogP4.36
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxyphenyl)-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5030651
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4018458
1-(2-methoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4538474
1-(2,4-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3954664
3-(5-bromothiophen-2-yl)-1-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3694070
3-(2,6-dimethoxyphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4222308
1-(3,5-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4031592
3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3925292
3-(2,6-dimethoxyphenyl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5157850
1-(2,3-dichlorophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4040472
3-(2,2-diphenylethyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4241523
1-(2-ethylphenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4312974

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(2-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3911366) is 1-(2-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(2-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is COc1ccccc1-n1nc(-c2cccs2)c2c1NCCCC2.
What is the InChIKey of 1-(2-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is JNEPDWBFIBVAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-22-15-9-3-2-8-14(15)21-18-13(7-4-5-11-19-18)17(20-21)16-10-6-12-23-16/h2-3,6,8-10,12,19H,4-5,7,11H2,1H3.
What are the key properties of 1-(2-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(2-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 325.44 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3911366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).