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

C19H25ClN4 — CID 4618319

IUPAC1-(4-chlorophenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESClc1ccc(-n2nc(CN3CCCCC3)c3c2NCCCC3)cc1
InChIInChI=1S/C19H25ClN4/c20-15-7-9-16(10-8-15)24-19-17(6-2-3-11-21-19)18(22-24)14-23-12-4-1-5-13-23/h7-10,21H,1-6,11-14H2
InChIKeyXZNFHQBCXWDQPA-UHFFFAOYSA-N
MW344.89 g/mol
LogP4.26
Rot. Bonds3

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

1-(4-chlorophenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4618319) has the molecular formula C19H25ClN4 and a molecular weight of 344.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID4618319
Molecular FormulaC19H25ClN4
Molecular Weight344.89 g/mol
Exact Mass344.18
IUPAC Name1-(4-chlorophenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESClc1ccc(-n2nc(CN3CCCCC3)c3c2NCCCC3)cc1
InChIInChI=1S/C19H25ClN4/c20-15-7-9-16(10-8-15)24-19-17(6-2-3-11-21-19)18(22-24)14-23-12-4-1-5-13-23/h7-10,21H,1-6,11-14H2
InChIKeyXZNFHQBCXWDQPA-UHFFFAOYSA-N
XLogP4.26
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-chlorophenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine with MolForge

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Related Compounds

1-(4-chloro-2-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4042995
1-(3-chloro-4-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5104722
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-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4280525
1-(4-fluorophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4286535
3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5028538
1-(4-chlorophenyl)-3-propyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3930780
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3683424
1-(4-bromophenyl)-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5021459
1-(4-chlorophenyl)-3-pyridin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3975850
4-(3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzonitrile
CID 4587072
1-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3608135

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(4-chlorophenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4618319) is 1-(4-chlorophenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(4-chlorophenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Clc1ccc(-n2nc(CN3CCCCC3)c3c2NCCCC3)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is XZNFHQBCXWDQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4/c20-15-7-9-16(10-8-15)24-19-17(6-2-3-11-21-19)18(22-24)14-23-12-4-1-5-13-23/h7-10,21H,1-6,11-14H2.
What are the key properties of 1-(4-chlorophenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(4-chlorophenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 344.89 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4618319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).