3-(4-chlorophenyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-9-carboxamide

C16H18ClN3O — CID 118738025

IUPAC3-(4-chlorophenyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-9-carboxamide
SMILESNC(=O)C1CCCCCc2c(-c3ccc(Cl)cc3)n[nH]c21
InChIInChI=1S/C16H18ClN3O/c17-11-8-6-10(7-9-11)14-12-4-2-1-3-5-13(16(18)21)15(12)20-19-14/h6-9,13H,1-5H2,(H2,18,21)(H,19,20)
InChIKeyXGGSVOHHQXYOTD-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.42
Rot. Bonds2

About 3-(4-chlorophenyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-9-carboxamide

3-(4-chlorophenyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-9-carboxamide (PubChem CID 118738025) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-9-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-9-carboxamide
PubChem CID118738025
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name3-(4-chlorophenyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-9-carboxamide
SMILESNC(=O)C1CCCCCc2c(-c3ccc(Cl)cc3)n[nH]c21
InChIInChI=1S/C16H18ClN3O/c17-11-8-6-10(7-9-11)14-12-4-2-1-3-5-13(16(18)21)15(12)20-19-14/h6-9,13H,1-5H2,(H2,18,21)(H,19,20)
InChIKeyXGGSVOHHQXYOTD-UHFFFAOYSA-N
XLogP3.42
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-9-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-9-carboxamide (CID 118738025) is 3-(4-chlorophenyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-9-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-9-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-9-carboxamide is NC(=O)C1CCCCCc2c(-c3ccc(Cl)cc3)n[nH]c21.
What is the InChIKey of 3-(4-chlorophenyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-9-carboxamide?
The InChIKey is XGGSVOHHQXYOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c17-11-8-6-10(7-9-11)14-12-4-2-1-3-5-13(16(18)21)15(12)20-19-14/h6-9,13H,1-5H2,(H2,18,21)(H,19,20).
What are the key properties of 3-(4-chlorophenyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-9-carboxamide?
3-(4-chlorophenyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-9-carboxamide has a molecular weight of 303.79 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-9-carboxamide is sourced from PubChem (CID 118738025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).