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

C19H21N5 — CID 3916181

IUPAC1-(3,4-dimethylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-n2nc(-c3cnccn3)c3c2NCCCC3)cc1C
InChIInChI=1S/C19H21N5/c1-13-6-7-15(11-14(13)2)24-19-16(5-3-4-8-22-19)18(23-24)17-12-20-9-10-21-17/h6-7,9-12,22H,3-5,8H2,1-2H3
InChIKeyZVSVETAXQUTHPX-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.69
Rot. Bonds2

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

1-(3,4-dimethylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3916181) has the molecular formula C19H21N5 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3916181
Molecular FormulaC19H21N5
Molecular Weight319.41 g/mol
Exact Mass319.18
IUPAC Name1-(3,4-dimethylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-n2nc(-c3cnccn3)c3c2NCCCC3)cc1C
InChIInChI=1S/C19H21N5/c1-13-6-7-15(11-14(13)2)24-19-16(5-3-4-8-22-19)18(23-24)17-12-20-9-10-21-17/h6-7,9-12,22H,3-5,8H2,1-2H3
InChIKeyZVSVETAXQUTHPX-UHFFFAOYSA-N
XLogP3.69
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3,4-dimethylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine with MolForge

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4575507
1-(3,5-dichlorophenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4014803
3-(5-bromo-3-pyridinyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5145046
1-(4-fluorophenyl)-3-pyrazin-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3258348
3-(1-adamantyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3499527
1-(2-ethylphenyl)-3-pyrazin-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3887536
1-(4-chlorophenyl)-3-pyridin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3975850
1-(3,4-dimethylphenyl)-3-naphthalen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4655768
3-(3,5-dimethylphenyl)-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4544798
1-(3-chloro-4-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5140463
1-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3511967
1-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4572183

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3916181) is 1-(3,4-dimethylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1ccc(-n2nc(-c3cnccn3)c3c2NCCCC3)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is ZVSVETAXQUTHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5/c1-13-6-7-15(11-14(13)2)24-19-16(5-3-4-8-22-19)18(23-24)17-12-20-9-10-21-17/h6-7,9-12,22H,3-5,8H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(3,4-dimethylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 319.41 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3916181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).