1-(5-amino-1H-pyrazol-4-yl)-16-thiophen-2-ylhexadecan-2-one

C23H37N3OS — CID 67937294

IUPAC1-(5-amino-1H-pyrazol-4-yl)-16-thiophen-2-ylhexadecan-2-one
SMILESNc1[nH]ncc1CC(=O)CCCCCCCCCCCCCCc1cccs1
InChIInChI=1S/C23H37N3OS/c24-23-20(19-25-26-23)18-21(27)14-11-9-7-5-3-1-2-4-6-8-10-12-15-22-16-13-17-28-22/h13,16-17,19H,1-12,14-15,18H2,(H3,24,25,26)
InChIKeyGWOXDWIOLXNQJL-UHFFFAOYSA-N
MW403.64 g/mol
LogP6.48
Rot. Bonds17

About 1-(5-amino-1H-pyrazol-4-yl)-16-thiophen-2-ylhexadecan-2-one

1-(5-amino-1H-pyrazol-4-yl)-16-thiophen-2-ylhexadecan-2-one (PubChem CID 67937294) has the molecular formula C23H37N3OS and a molecular weight of 403.64 g/mol. Its IUPAC name is 1-(5-amino-1H-pyrazol-4-yl)-16-thiophen-2-ylhexadecan-2-one.

Molecular Properties

Compound Name1-(5-amino-1H-pyrazol-4-yl)-16-thiophen-2-ylhexadecan-2-one
PubChem CID67937294
Molecular FormulaC23H37N3OS
Molecular Weight403.64 g/mol
Exact Mass403.27
IUPAC Name1-(5-amino-1H-pyrazol-4-yl)-16-thiophen-2-ylhexadecan-2-one
SMILESNc1[nH]ncc1CC(=O)CCCCCCCCCCCCCCc1cccs1
InChIInChI=1S/C23H37N3OS/c24-23-20(19-25-26-23)18-21(27)14-11-9-7-5-3-1-2-4-6-8-10-12-15-22-16-13-17-28-22/h13,16-17,19H,1-12,14-15,18H2,(H3,24,25,26)
InChIKeyGWOXDWIOLXNQJL-UHFFFAOYSA-N
XLogP6.48
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.64
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-Amino-1H-pyrazol-4-YL)(thiophen-2-YL)methanone
CID 11550150
(5-amino-1H-pyrazol-4-yl)-(5-methylthiophen-2-yl)methanone
CID 14674026
4-(thiophen-2-ylmethyl)-1H-pyrazol-5-amine
CID 28298308
1-(5-amino-1H-pyrazol-4-yl)-2-thiophen-2-ylethanone
CID 65361755
1-(5-amino-1H-pyrazol-4-yl)-2-(3-bromothiophen-2-yl)ethanone
CID 65360068
1-(5-amino-1H-pyrazol-4-yl)-2-(1-benzothiophen-3-yl)ethanone
CID 65360118
1-(5-amino-1H-pyrazol-4-yl)-3-thiophen-2-ylpropan-1-one
CID 65360119
1-(5-amino-1H-pyrazol-4-yl)-2-(5-chlorothiophen-2-yl)ethanone
CID 65360280
1-(5-amino-1H-pyrazol-4-yl)-2-(5-ethylthiophen-2-yl)ethanone
CID 65360332
1-(5-amino-1H-pyrazol-4-yl)-2-thiophen-3-ylethanone
CID 65360601
1-(5-amino-1H-pyrazol-4-yl)-2-(4-bromothiophen-2-yl)ethanone
CID 65360605
1-(5-amino-1H-pyrazol-4-yl)-2-(5-bromothiophen-2-yl)ethanone
CID 65360606

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1H-pyrazol-4-yl)-16-thiophen-2-ylhexadecan-2-one?
The IUPAC name of 1-(5-amino-1H-pyrazol-4-yl)-16-thiophen-2-ylhexadecan-2-one (CID 67937294) is 1-(5-amino-1H-pyrazol-4-yl)-16-thiophen-2-ylhexadecan-2-one.
What is the SMILES notation for 1-(5-amino-1H-pyrazol-4-yl)-16-thiophen-2-ylhexadecan-2-one?
The canonical SMILES for 1-(5-amino-1H-pyrazol-4-yl)-16-thiophen-2-ylhexadecan-2-one is Nc1[nH]ncc1CC(=O)CCCCCCCCCCCCCCc1cccs1.
What is the InChIKey of 1-(5-amino-1H-pyrazol-4-yl)-16-thiophen-2-ylhexadecan-2-one?
The InChIKey is GWOXDWIOLXNQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3OS/c24-23-20(19-25-26-23)18-21(27)14-11-9-7-5-3-1-2-4-6-8-10-12-15-22-16-13-17-28-22/h13,16-17,19H,1-12,14-15,18H2,(H3,24,25,26).
What are the key properties of 1-(5-amino-1H-pyrazol-4-yl)-16-thiophen-2-ylhexadecan-2-one?
1-(5-amino-1H-pyrazol-4-yl)-16-thiophen-2-ylhexadecan-2-one has a molecular weight of 403.64 g/mol, XLogP of 6.48, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1H-pyrazol-4-yl)-16-thiophen-2-ylhexadecan-2-one is sourced from PubChem (CID 67937294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).