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

C24H25Cl2N3O2 — CID 70692839

IUPACN-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-N,2-dimethylpropanamide
SMILESCC(C)C(=O)N(C)C1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIInChI=1S/C24H25Cl2N3O2/c1-15(2)24(30)28(3)20-9-6-14-31-23-21(20)27-29(19-8-5-4-7-18(19)26)22(23)16-10-12-17(25)13-11-16/h4-5,7-8,10-13,15,20H,6,9,14H2,1-3H3
InChIKeyBAXLEFIQPNPUNQ-UHFFFAOYSA-N
MW458.39 g/mol
LogP6.17
Rot. Bonds4

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

N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-N,2-dimethylpropanamide (PubChem CID 70692839) has the molecular formula C24H25Cl2N3O2 and a molecular weight of 458.39 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-N,2-dimethylpropanamide
PubChem CID70692839
Molecular FormulaC24H25Cl2N3O2
Molecular Weight458.39 g/mol
Exact Mass457.13
IUPAC NameN-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-N,2-dimethylpropanamide
SMILESCC(C)C(=O)N(C)C1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIInChI=1S/C24H25Cl2N3O2/c1-15(2)24(30)28(3)20-9-6-14-31-23-21(20)27-29(19-8-5-4-7-18(19)26)22(23)16-10-12-17(25)13-11-16/h4-5,7-8,10-13,15,20H,6,9,14H2,1-3H3
InChIKeyBAXLEFIQPNPUNQ-UHFFFAOYSA-N
XLogP6.17
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.39
LogP ≤ 56.17
H-Bond Donors ≤ 50
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]-N,2-dimethylpropanamide?
The IUPAC name of N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-N,2-dimethylpropanamide (CID 70692839) is N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-N,2-dimethylpropanamide?
The canonical SMILES for N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-N,2-dimethylpropanamide is CC(C)C(=O)N(C)C1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-N,2-dimethylpropanamide?
The InChIKey is BAXLEFIQPNPUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O2/c1-15(2)24(30)28(3)20-9-6-14-31-23-21(20)27-29(19-8-5-4-7-18(19)26)22(23)16-10-12-17(25)13-11-16/h4-5,7-8,10-13,15,20H,6,9,14H2,1-3H3.
What are the key properties of N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-N,2-dimethylpropanamide?
N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-N,2-dimethylpropanamide has a molecular weight of 458.39 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 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]-N,2-dimethylpropanamide is sourced from PubChem (CID 70692839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).