1-[2-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxyethyl]azepane

C18H23Cl2N3O — CID 71451630

IUPAC1-[2-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxyethyl]azepane
SMILESCc1cc(OCCN2CCCCCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H23Cl2N3O/c1-14-12-18(24-11-10-22-8-4-2-3-5-9-22)21-23(14)15-6-7-16(19)17(20)13-15/h6-7,12-13H,2-5,8-11H2,1H3
InChIKeySBOBFPYNUQBMFN-UHFFFAOYSA-N
MW368.31 g/mol
LogP4.74
Rot. Bonds5

About 1-[2-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxyethyl]azepane

1-[2-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxyethyl]azepane (PubChem CID 71451630) has the molecular formula C18H23Cl2N3O and a molecular weight of 368.31 g/mol. Its IUPAC name is 1-[2-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxyethyl]azepane.

Molecular Properties

Compound Name1-[2-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxyethyl]azepane
PubChem CID71451630
Molecular FormulaC18H23Cl2N3O
Molecular Weight368.31 g/mol
Exact Mass367.12
IUPAC Name1-[2-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxyethyl]azepane
SMILESCc1cc(OCCN2CCCCCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H23Cl2N3O/c1-14-12-18(24-11-10-22-8-4-2-3-5-9-22)21-23(14)15-6-7-16(19)17(20)13-15/h6-7,12-13H,2-5,8-11H2,1H3
InChIKeySBOBFPYNUQBMFN-UHFFFAOYSA-N
XLogP4.74
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxyethyl]azepane?
The IUPAC name of 1-[2-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxyethyl]azepane (CID 71451630) is 1-[2-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxyethyl]azepane.
What is the SMILES notation for 1-[2-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxyethyl]azepane?
The canonical SMILES for 1-[2-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxyethyl]azepane is Cc1cc(OCCN2CCCCCC2)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[2-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxyethyl]azepane?
The InChIKey is SBOBFPYNUQBMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N3O/c1-14-12-18(24-11-10-22-8-4-2-3-5-9-22)21-23(14)15-6-7-16(19)17(20)13-15/h6-7,12-13H,2-5,8-11H2,1H3.
What are the key properties of 1-[2-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxyethyl]azepane?
1-[2-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxyethyl]azepane has a molecular weight of 368.31 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxyethyl]azepane is sourced from PubChem (CID 71451630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).