N-[6-(3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide

C18H23N3O2 — CID 6486736

IUPACN-[6-(3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide
SMILESCc1cc(C)n(C(=O)CCCCCNC(=O)c2ccccc2)n1
InChIInChI=1S/C18H23N3O2/c1-14-13-15(2)21(20-14)17(22)11-7-4-8-12-19-18(23)16-9-5-3-6-10-16/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,19,23)
InChIKeyYKIOOEKSQILRIZ-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.13
Rot. Bonds7

About N-[6-(3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide

N-[6-(3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide (PubChem CID 6486736) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[6-(3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide.

Molecular Properties

Compound NameN-[6-(3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide
PubChem CID6486736
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC NameN-[6-(3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide
SMILESCc1cc(C)n(C(=O)CCCCCNC(=O)c2ccccc2)n1
InChIInChI=1S/C18H23N3O2/c1-14-13-15(2)21(20-14)17(22)11-7-4-8-12-19-18(23)16-9-5-3-6-10-16/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,19,23)
InChIKeyYKIOOEKSQILRIZ-UHFFFAOYSA-N
XLogP3.13
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide?
The IUPAC name of N-[6-(3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide (CID 6486736) is N-[6-(3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide.
What is the SMILES notation for N-[6-(3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide?
The canonical SMILES for N-[6-(3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide is Cc1cc(C)n(C(=O)CCCCCNC(=O)c2ccccc2)n1.
What is the InChIKey of N-[6-(3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide?
The InChIKey is YKIOOEKSQILRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-14-13-15(2)21(20-14)17(22)11-7-4-8-12-19-18(23)16-9-5-3-6-10-16/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,19,23).
What are the key properties of N-[6-(3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide?
N-[6-(3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide has a molecular weight of 313.40 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide is sourced from PubChem (CID 6486736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).