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

C20H27ClN4 — CID 4042995

IUPAC1-(4-chloro-2-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCc1cc(Cl)ccc1-n1nc(CN2CCCCC2)c2c1NCCCC2
InChIInChI=1S/C20H27ClN4/c1-15-13-16(21)8-9-19(15)25-20-17(7-3-4-10-22-20)18(23-25)14-24-11-5-2-6-12-24/h8-9,13,22H,2-7,10-12,14H2,1H3
InChIKeyRJXHVSCBMDRYER-UHFFFAOYSA-N
MW358.92 g/mol
LogP4.57
Rot. Bonds3

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

1-(4-chloro-2-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4042995) has the molecular formula C20H27ClN4 and a molecular weight of 358.92 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID4042995
Molecular FormulaC20H27ClN4
Molecular Weight358.92 g/mol
Exact Mass358.19
IUPAC Name1-(4-chloro-2-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCc1cc(Cl)ccc1-n1nc(CN2CCCCC2)c2c1NCCCC2
InChIInChI=1S/C20H27ClN4/c1-15-13-16(21)8-9-19(15)25-20-17(7-3-4-10-22-20)18(23-25)14-24-11-5-2-6-12-24/h8-9,13,22H,2-7,10-12,14H2,1H3
InChIKeyRJXHVSCBMDRYER-UHFFFAOYSA-N
XLogP4.57
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.92
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4280525
1-(4-chlorophenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4618319
1-(4-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3970487
1-(4-chloro-2-methylphenyl)-3-propyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3912862
1-(4-chloro-2-methylphenyl)-3-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3884202
1-(3-chloro-4-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5104722
1-(4-chloro-2-methylphenyl)-3-(1-ethylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3460298
1-(2,5-dichlorophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5169465
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3368273
1-(4-chloro-2-methylphenyl)-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3939751
1-(4-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3897753
1-(2,4-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3992390

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4042995) is 1-(4-chloro-2-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Cc1cc(Cl)ccc1-n1nc(CN2CCCCC2)c2c1NCCCC2.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is RJXHVSCBMDRYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4/c1-15-13-16(21)8-9-19(15)25-20-17(7-3-4-10-22-20)18(23-25)14-24-11-5-2-6-12-24/h8-9,13,22H,2-7,10-12,14H2,1H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(4-chloro-2-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 358.92 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4042995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).