3-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-1,1-diethylurea

C24H26Cl2N4O2 — CID 12001097

IUPAC3-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIInChI=1S/C24H26Cl2N4O2/c1-3-29(4-2)24(31)27-19-9-7-15-32-23-21(19)28-30(20-10-6-5-8-18(20)26)22(23)16-11-13-17(25)14-12-16/h5-6,8,10-14,19H,3-4,7,9,15H2,1-2H3,(H,27,31)
InChIKeySKYPBRGPOKTYGC-UHFFFAOYSA-N
MW473.40 g/mol
LogP6.11
Rot. Bonds5

About 3-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-1,1-diethylurea

3-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-1,1-diethylurea (PubChem CID 12001097) has the molecular formula C24H26Cl2N4O2 and a molecular weight of 473.40 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-1,1-diethylurea
PubChem CID12001097
Molecular FormulaC24H26Cl2N4O2
Molecular Weight473.40 g/mol
Exact Mass472.14
IUPAC Name3-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIInChI=1S/C24H26Cl2N4O2/c1-3-29(4-2)24(31)27-19-9-7-15-32-23-21(19)28-30(20-10-6-5-8-18(20)26)22(23)16-11-13-17(25)14-12-16/h5-6,8,10-14,19H,3-4,7,9,15H2,1-2H3,(H,27,31)
InChIKeySKYPBRGPOKTYGC-UHFFFAOYSA-N
XLogP6.11
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.40
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-1,1-diethylurea?
The IUPAC name of 3-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-1,1-diethylurea (CID 12001097) is 3-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-1,1-diethylurea?
The canonical SMILES for 3-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-1,1-diethylurea is CCN(CC)C(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-1,1-diethylurea?
The InChIKey is SKYPBRGPOKTYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O2/c1-3-29(4-2)24(31)27-19-9-7-15-32-23-21(19)28-30(20-10-6-5-8-18(20)26)22(23)16-11-13-17(25)14-12-16/h5-6,8,10-14,19H,3-4,7,9,15H2,1-2H3,(H,27,31).
What are the key properties of 3-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-1,1-diethylurea?
3-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-1,1-diethylurea has a molecular weight of 473.40 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-1,1-diethylurea is sourced from PubChem (CID 12001097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).