N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]cyclohexanecarboxamide

C26H27Cl2N3O2 — CID 70694867

IUPACN-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]cyclohexanecarboxamide
SMILESO=C(NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C26H27Cl2N3O2/c27-19-14-12-17(13-15-19)24-25-23(30-31(24)22-11-5-4-9-20(22)28)21(10-6-16-33-25)29-26(32)18-7-2-1-3-8-18/h4-5,9,11-15,18,21H,1-3,6-8,10,16H2,(H,29,32)
InChIKeyMPPJMMCYRBGWRT-UHFFFAOYSA-N
MW484.43 g/mol
LogP6.76
Rot. Bonds4

About N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]cyclohexanecarboxamide

N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]cyclohexanecarboxamide (PubChem CID 70694867) has the molecular formula C26H27Cl2N3O2 and a molecular weight of 484.43 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]cyclohexanecarboxamide
PubChem CID70694867
Molecular FormulaC26H27Cl2N3O2
Molecular Weight484.43 g/mol
Exact Mass483.15
IUPAC NameN-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]cyclohexanecarboxamide
SMILESO=C(NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C26H27Cl2N3O2/c27-19-14-12-17(13-15-19)24-25-23(30-31(24)22-11-5-4-9-20(22)28)21(10-6-16-33-25)29-26(32)18-7-2-1-3-8-18/h4-5,9,11-15,18,21H,1-3,6-8,10,16H2,(H,29,32)
InChIKeyMPPJMMCYRBGWRT-UHFFFAOYSA-N
XLogP6.76
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.43
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]cyclohexanecarboxamide?
The IUPAC name of N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]cyclohexanecarboxamide (CID 70694867) is N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]cyclohexanecarboxamide is O=C(NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)C1CCCCC1.
What is the InChIKey of N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]cyclohexanecarboxamide?
The InChIKey is MPPJMMCYRBGWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O2/c27-19-14-12-17(13-15-19)24-25-23(30-31(24)22-11-5-4-9-20(22)28)21(10-6-16-33-25)29-26(32)18-7-2-1-3-8-18/h4-5,9,11-15,18,21H,1-3,6-8,10,16H2,(H,29,32).
What are the key properties of N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]cyclohexanecarboxamide?
N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]cyclohexanecarboxamide has a molecular weight of 484.43 g/mol, XLogP of 6.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]cyclohexanecarboxamide is sourced from PubChem (CID 70694867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).