5-amino-3-anilino-N-octadecyl-1H-pyrazole-4-carboxamide

C28H47N5O — CID 139229456

IUPAC5-amino-3-anilino-N-octadecyl-1H-pyrazole-4-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1c(Nc2ccccc2)n[nH]c1N
InChIInChI=1S/C28H47N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30-28(34)25-26(29)32-33-27(25)31-24-21-18-17-19-22-24/h17-19,21-22H,2-16,20,23H2,1H3,(H,30,34)(H4,29,31,32,33)
InChIKeyQPYKHIFTHAULAW-UHFFFAOYSA-N
MW469.72 g/mol
LogP7.73
Rot. Bonds20

About 5-amino-3-anilino-N-octadecyl-1H-pyrazole-4-carboxamide

5-amino-3-anilino-N-octadecyl-1H-pyrazole-4-carboxamide (PubChem CID 139229456) has the molecular formula C28H47N5O and a molecular weight of 469.72 g/mol. Its IUPAC name is 5-amino-3-anilino-N-octadecyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-anilino-N-octadecyl-1H-pyrazole-4-carboxamide
PubChem CID139229456
Molecular FormulaC28H47N5O
Molecular Weight469.72 g/mol
Exact Mass469.38
IUPAC Name5-amino-3-anilino-N-octadecyl-1H-pyrazole-4-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1c(Nc2ccccc2)n[nH]c1N
InChIInChI=1S/C28H47N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30-28(34)25-26(29)32-33-27(25)31-24-21-18-17-19-22-24/h17-19,21-22H,2-16,20,23H2,1H3,(H,30,34)(H4,29,31,32,33)
InChIKeyQPYKHIFTHAULAW-UHFFFAOYSA-N
XLogP7.73
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.72
LogP ≤ 57.73
H-Bond Donors ≤ 54
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 5-amino-3-anilino-N-octadecyl-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-anilino-N-octadecyl-1H-pyrazole-4-carboxamide (CID 139229456) is 5-amino-3-anilino-N-octadecyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-anilino-N-octadecyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-anilino-N-octadecyl-1H-pyrazole-4-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)c1c(Nc2ccccc2)n[nH]c1N.
What is the InChIKey of 5-amino-3-anilino-N-octadecyl-1H-pyrazole-4-carboxamide?
The InChIKey is QPYKHIFTHAULAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30-28(34)25-26(29)32-33-27(25)31-24-21-18-17-19-22-24/h17-19,21-22H,2-16,20,23H2,1H3,(H,30,34)(H4,29,31,32,33).
What are the key properties of 5-amino-3-anilino-N-octadecyl-1H-pyrazole-4-carboxamide?
5-amino-3-anilino-N-octadecyl-1H-pyrazole-4-carboxamide has a molecular weight of 469.72 g/mol, XLogP of 7.73, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-anilino-N-octadecyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 139229456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).