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

C22H25N3O — CID 5137397

IUPAC1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1ccc(-c2nn(-c3cccc(C)c3C)c3c2CCCCN3)cc1
InChIInChI=1S/C22H25N3O/c1-15-7-6-9-20(16(15)2)25-22-19(8-4-5-14-23-22)21(24-25)17-10-12-18(26-3)13-11-17/h6-7,9-13,23H,4-5,8,14H2,1-3H3
InChIKeyKRWLVGRPMRMKPX-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.91
Rot. Bonds3

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

1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 5137397) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID5137397
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1ccc(-c2nn(-c3cccc(C)c3C)c3c2CCCCN3)cc1
InChIInChI=1S/C22H25N3O/c1-15-7-6-9-20(16(15)2)25-22-19(8-4-5-14-23-22)21(24-25)17-10-12-18(26-3)13-11-17/h6-7,9-13,23H,4-5,8,14H2,1-3H3
InChIKeyKRWLVGRPMRMKPX-UHFFFAOYSA-N
XLogP4.91
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3950368
1-(2-fluorophenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4621146
2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile
CID 3467835
1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5174718
1-(2,3-dimethylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5244134
3-(4-bromophenyl)-1-(2,3-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3619358
3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4557177
3-(4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5179567
1-(2,3-dimethylphenyl)-3-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4007186
1-(3-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3916662
1-(2,3-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3643839
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4018458

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 5137397) is 1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is COc1ccc(-c2nn(-c3cccc(C)c3C)c3c2CCCCN3)cc1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is KRWLVGRPMRMKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-15-7-6-9-20(16(15)2)25-22-19(8-4-5-14-23-22)21(24-25)17-10-12-18(26-3)13-11-17/h6-7,9-13,23H,4-5,8,14H2,1-3H3.
What are the key properties of 1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 347.46 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 5137397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).