N-[6-(4-chloro-3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide

C18H22ClN3O2 — CID 15993161

IUPACN-[6-(4-chloro-3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide
SMILESCc1nn(C(=O)CCCCCNC(=O)c2ccccc2)c(C)c1Cl
InChIInChI=1S/C18H22ClN3O2/c1-13-17(19)14(2)22(21-13)16(23)11-7-4-8-12-20-18(24)15-9-5-3-6-10-15/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3,(H,20,24)
InChIKeyYBNSINJUWAHDLG-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.78
Rot. Bonds7

About N-[6-(4-chloro-3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide

N-[6-(4-chloro-3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide (PubChem CID 15993161) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is N-[6-(4-chloro-3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide.

Molecular Properties

Compound NameN-[6-(4-chloro-3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide
PubChem CID15993161
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC NameN-[6-(4-chloro-3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide
SMILESCc1nn(C(=O)CCCCCNC(=O)c2ccccc2)c(C)c1Cl
InChIInChI=1S/C18H22ClN3O2/c1-13-17(19)14(2)22(21-13)16(23)11-7-4-8-12-20-18(24)15-9-5-3-6-10-15/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3,(H,20,24)
InChIKeyYBNSINJUWAHDLG-UHFFFAOYSA-N
XLogP3.78
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.78
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-(4-chloro-3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide?
The IUPAC name of N-[6-(4-chloro-3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide (CID 15993161) is N-[6-(4-chloro-3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide.
What is the SMILES notation for N-[6-(4-chloro-3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide?
The canonical SMILES for N-[6-(4-chloro-3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide is Cc1nn(C(=O)CCCCCNC(=O)c2ccccc2)c(C)c1Cl.
What is the InChIKey of N-[6-(4-chloro-3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide?
The InChIKey is YBNSINJUWAHDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-13-17(19)14(2)22(21-13)16(23)11-7-4-8-12-20-18(24)15-9-5-3-6-10-15/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3,(H,20,24).
What are the key properties of N-[6-(4-chloro-3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide?
N-[6-(4-chloro-3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide has a molecular weight of 347.85 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-chloro-3,5-dimethylpyrazol-1-yl)-6-oxohexyl]benzamide is sourced from PubChem (CID 15993161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).