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

C27H35N3O — CID 46204446

IUPACN-(1,3-diphenylpyrazol-4-yl)dodecanamide
SMILESCCCCCCCCCCCC(=O)Nc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C27H35N3O/c1-2-3-4-5-6-7-8-9-16-21-26(31)28-25-22-30(24-19-14-11-15-20-24)29-27(25)23-17-12-10-13-18-23/h10-15,17-20,22H,2-9,16,21H2,1H3,(H,28,31)
InChIKeyIRFFYKLEZMTNDZ-UHFFFAOYSA-N
MW417.60 g/mol
LogP7.40
Rot. Bonds13

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

N-(1,3-diphenylpyrazol-4-yl)dodecanamide (PubChem CID 46204446) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is N-(1,3-diphenylpyrazol-4-yl)dodecanamide.

Molecular Properties

Compound NameN-(1,3-diphenylpyrazol-4-yl)dodecanamide
PubChem CID46204446
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC NameN-(1,3-diphenylpyrazol-4-yl)dodecanamide
SMILESCCCCCCCCCCCC(=O)Nc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C27H35N3O/c1-2-3-4-5-6-7-8-9-16-21-26(31)28-25-22-30(24-19-14-11-15-20-24)29-27(25)23-17-12-10-13-18-23/h10-15,17-20,22H,2-9,16,21H2,1H3,(H,28,31)
InChIKeyIRFFYKLEZMTNDZ-UHFFFAOYSA-N
XLogP7.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1,3-diphenylpyrazol-4-yl)dodecanamide?
The IUPAC name of N-(1,3-diphenylpyrazol-4-yl)dodecanamide (CID 46204446) is N-(1,3-diphenylpyrazol-4-yl)dodecanamide.
What is the SMILES notation for N-(1,3-diphenylpyrazol-4-yl)dodecanamide?
The canonical SMILES for N-(1,3-diphenylpyrazol-4-yl)dodecanamide is CCCCCCCCCCCC(=O)Nc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of N-(1,3-diphenylpyrazol-4-yl)dodecanamide?
The InChIKey is IRFFYKLEZMTNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O/c1-2-3-4-5-6-7-8-9-16-21-26(31)28-25-22-30(24-19-14-11-15-20-24)29-27(25)23-17-12-10-13-18-23/h10-15,17-20,22H,2-9,16,21H2,1H3,(H,28,31).
What are the key properties of N-(1,3-diphenylpyrazol-4-yl)dodecanamide?
N-(1,3-diphenylpyrazol-4-yl)dodecanamide has a molecular weight of 417.60 g/mol, XLogP of 7.40, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-diphenylpyrazol-4-yl)dodecanamide is sourced from PubChem (CID 46204446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).