12-amino-N-(1,3-diphenylpyrazol-4-yl)dodecanamide

C27H36N4O — CID 46204449

IUPAC12-amino-N-(1,3-diphenylpyrazol-4-yl)dodecanamide
SMILESNCCCCCCCCCCCC(=O)Nc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C27H36N4O/c28-21-15-7-5-3-1-2-4-6-14-20-26(32)29-25-22-31(24-18-12-9-13-19-24)30-27(25)23-16-10-8-11-17-23/h8-13,16-19,22H,1-7,14-15,20-21,28H2,(H,29,32)
InChIKeyMVUALRSRYHHUKP-UHFFFAOYSA-N
MW432.61 g/mol
LogP6.34
Rot. Bonds14

About 12-amino-N-(1,3-diphenylpyrazol-4-yl)dodecanamide

12-amino-N-(1,3-diphenylpyrazol-4-yl)dodecanamide (PubChem CID 46204449) has the molecular formula C27H36N4O and a molecular weight of 432.61 g/mol. Its IUPAC name is 12-amino-N-(1,3-diphenylpyrazol-4-yl)dodecanamide.

Molecular Properties

Compound Name12-amino-N-(1,3-diphenylpyrazol-4-yl)dodecanamide
PubChem CID46204449
Molecular FormulaC27H36N4O
Molecular Weight432.61 g/mol
Exact Mass432.29
IUPAC Name12-amino-N-(1,3-diphenylpyrazol-4-yl)dodecanamide
SMILESNCCCCCCCCCCCC(=O)Nc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C27H36N4O/c28-21-15-7-5-3-1-2-4-6-14-20-26(32)29-25-22-31(24-18-12-9-13-19-24)30-27(25)23-16-10-8-11-17-23/h8-13,16-19,22H,1-7,14-15,20-21,28H2,(H,29,32)
InChIKeyMVUALRSRYHHUKP-UHFFFAOYSA-N
XLogP6.34
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 56.34
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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Frequently Asked Questions

What is the IUPAC name of 12-amino-N-(1,3-diphenylpyrazol-4-yl)dodecanamide?
The IUPAC name of 12-amino-N-(1,3-diphenylpyrazol-4-yl)dodecanamide (CID 46204449) is 12-amino-N-(1,3-diphenylpyrazol-4-yl)dodecanamide.
What is the SMILES notation for 12-amino-N-(1,3-diphenylpyrazol-4-yl)dodecanamide?
The canonical SMILES for 12-amino-N-(1,3-diphenylpyrazol-4-yl)dodecanamide is NCCCCCCCCCCCC(=O)Nc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 12-amino-N-(1,3-diphenylpyrazol-4-yl)dodecanamide?
The InChIKey is MVUALRSRYHHUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O/c28-21-15-7-5-3-1-2-4-6-14-20-26(32)29-25-22-31(24-18-12-9-13-19-24)30-27(25)23-16-10-8-11-17-23/h8-13,16-19,22H,1-7,14-15,20-21,28H2,(H,29,32).
What are the key properties of 12-amino-N-(1,3-diphenylpyrazol-4-yl)dodecanamide?
12-amino-N-(1,3-diphenylpyrazol-4-yl)dodecanamide has a molecular weight of 432.61 g/mol, XLogP of 6.34, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-N-(1,3-diphenylpyrazol-4-yl)dodecanamide is sourced from PubChem (CID 46204449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).