2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane

C18H24ClN3 — CID 46366470

IUPAC2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane
SMILESCc1nn(C)cc1CN1CCCCCC1c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN3/c1-14-16(12-21(2)20-14)13-22-11-5-3-4-6-18(22)15-7-9-17(19)10-8-15/h7-10,12,18H,3-6,11,13H2,1-2H3
InChIKeyKZGCNJNHFOQXBK-UHFFFAOYSA-N
MW317.86 g/mol
LogP4.50
Rot. Bonds3

About 2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane

2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane (PubChem CID 46366470) has the molecular formula C18H24ClN3 and a molecular weight of 317.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane
PubChem CID46366470
Molecular FormulaC18H24ClN3
Molecular Weight317.86 g/mol
Exact Mass317.17
IUPAC Name2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane
SMILESCc1nn(C)cc1CN1CCCCCC1c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN3/c1-14-16(12-21(2)20-14)13-22-11-5-3-4-6-18(22)15-7-9-17(19)10-8-15/h7-10,12,18H,3-6,11,13H2,1-2H3
InChIKeyKZGCNJNHFOQXBK-UHFFFAOYSA-N
XLogP4.50
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane?
The IUPAC name of 2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane (CID 46366470) is 2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane?
The canonical SMILES for 2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane is Cc1nn(C)cc1CN1CCCCCC1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane?
The InChIKey is KZGCNJNHFOQXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3/c1-14-16(12-21(2)20-14)13-22-11-5-3-4-6-18(22)15-7-9-17(19)10-8-15/h7-10,12,18H,3-6,11,13H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane?
2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane has a molecular weight of 317.86 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane is sourced from PubChem (CID 46366470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).