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

C18H18ClN5 — CID 4575507

IUPAC1-(3-chloro-4-methylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-n2nc(-c3cnccn3)c3c2NCCCC3)cc1Cl
InChIInChI=1S/C18H18ClN5/c1-12-5-6-13(10-15(12)19)24-18-14(4-2-3-7-22-18)17(23-24)16-11-20-8-9-21-16/h5-6,8-11,22H,2-4,7H2,1H3
InChIKeyNXZVUDVMQXZFKG-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.04
Rot. Bonds2

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

1-(3-chloro-4-methylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4575507) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4575507
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name1-(3-chloro-4-methylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-n2nc(-c3cnccn3)c3c2NCCCC3)cc1Cl
InChIInChI=1S/C18H18ClN5/c1-12-5-6-13(10-15(12)19)24-18-14(4-2-3-7-22-18)17(23-24)16-11-20-8-9-21-16/h5-6,8-11,22H,2-4,7H2,1H3
InChIKeyNXZVUDVMQXZFKG-UHFFFAOYSA-N
XLogP4.04
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4575507) is 1-(3-chloro-4-methylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1ccc(-n2nc(-c3cnccn3)c3c2NCCCC3)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is NXZVUDVMQXZFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-12-5-6-13(10-15(12)19)24-18-14(4-2-3-7-22-18)17(23-24)16-11-20-8-9-21-16/h5-6,8-11,22H,2-4,7H2,1H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(3-chloro-4-methylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 339.83 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4575507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).