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

C20H27ClN4 — CID 4241521

IUPAC1-(3-chloro-2-methylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCc1c(Cl)cccc1-n1nc(C2CCN(C)CC2)c2c1NCCCC2
InChIInChI=1S/C20H27ClN4/c1-14-17(21)7-5-8-18(14)25-20-16(6-3-4-11-22-20)19(23-25)15-9-12-24(2)13-10-15/h5,7-8,15,22H,3-4,6,9-13H2,1-2H3
InChIKeySQYBUDRIQRJPPP-UHFFFAOYSA-N
MW358.92 g/mol
LogP4.39
Rot. Bonds2

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

1-(3-chloro-2-methylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4241521) has the molecular formula C20H27ClN4 and a molecular weight of 358.92 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID4241521
Molecular FormulaC20H27ClN4
Molecular Weight358.92 g/mol
Exact Mass358.19
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCc1c(Cl)cccc1-n1nc(C2CCN(C)CC2)c2c1NCCCC2
InChIInChI=1S/C20H27ClN4/c1-14-17(21)7-5-8-18(14)25-20-16(6-3-4-11-22-20)19(23-25)15-9-12-24(2)13-10-15/h5,7-8,15,22H,3-4,6,9-13H2,1-2H3
InChIKeySQYBUDRIQRJPPP-UHFFFAOYSA-N
XLogP4.39
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.92
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-cyclohexyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3943504
1-(2-ethylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3897169
3-(1-methylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3981333
1-(2-methylphenyl)-3-(1-methylpiperidin-4-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3985369
3-(1-benzylpiperidin-4-yl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4268494
3-cyclohexyl-1-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3338910
1-(2-fluorophenyl)-3-(1-methylpiperidin-4-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4998014
1-(3-chloro-2-methylphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5126547
3-cyclohexyl-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4312127
1-(3-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3916662
1-(2-ethylphenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4235028
1-(2-methoxyphenyl)-3-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5008829

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4241521) is 1-(3-chloro-2-methylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Cc1c(Cl)cccc1-n1nc(C2CCN(C)CC2)c2c1NCCCC2.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is SQYBUDRIQRJPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4/c1-14-17(21)7-5-8-18(14)25-20-16(6-3-4-11-22-20)19(23-25)15-9-12-24(2)13-10-15/h5,7-8,15,22H,3-4,6,9-13H2,1-2H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(3-chloro-2-methylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 358.92 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4241521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).