2-(4-chloro-5-methylpyrazol-1-yl)-N-octadecylpropanamide

C25H46ClN3O — CID 19533617

IUPAC2-(4-chloro-5-methylpyrazol-1-yl)-N-octadecylpropanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C(C)n1ncc(Cl)c1C
InChIInChI=1S/C25H46ClN3O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-25(30)23(3)29-22(2)24(26)21-28-29/h21,23H,4-20H2,1-3H3,(H,27,30)
InChIKeyMZQURXYXHQWDSH-UHFFFAOYSA-N
MW440.12 g/mol
LogP7.78
Rot. Bonds19

About 2-(4-chloro-5-methylpyrazol-1-yl)-N-octadecylpropanamide

2-(4-chloro-5-methylpyrazol-1-yl)-N-octadecylpropanamide (PubChem CID 19533617) has the molecular formula C25H46ClN3O and a molecular weight of 440.12 g/mol. Its IUPAC name is 2-(4-chloro-5-methylpyrazol-1-yl)-N-octadecylpropanamide.

Molecular Properties

Compound Name2-(4-chloro-5-methylpyrazol-1-yl)-N-octadecylpropanamide
PubChem CID19533617
Molecular FormulaC25H46ClN3O
Molecular Weight440.12 g/mol
Exact Mass439.33
IUPAC Name2-(4-chloro-5-methylpyrazol-1-yl)-N-octadecylpropanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C(C)n1ncc(Cl)c1C
InChIInChI=1S/C25H46ClN3O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-25(30)23(3)29-22(2)24(26)21-28-29/h21,23H,4-20H2,1-3H3,(H,27,30)
InChIKeyMZQURXYXHQWDSH-UHFFFAOYSA-N
XLogP7.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.12
LogP ≤ 57.78
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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Related Compounds

2-(4-chloro-5-methylpyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 19533679
2-(4-bromo-5-methylpyrazol-1-yl)-N-propylpropanamide
CID 19535452
(2S)-2-(4-chloro-5-methylpyrazol-1-yl)propanoic acid
CID 7026044
2-(4-chloro-5-methylpyrazol-1-yl)propanamide
CID 25248320
2-(3-methylpyrazol-1-yl)-N-octadecylpropanamide
CID 19536880
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19533594
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-hexylpropanamide
CID 19535664
2-(4-chloro-5-methylpyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 19533585
N-(3-chloro-2-methylphenyl)-2-(4-chloro-5-methylpyrazol-1-yl)propanamide
CID 19533587
2-(4-chloro-5-methylpyrazol-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 4769387
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19533688
2-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]propanamide
CID 19535537

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methylpyrazol-1-yl)-N-octadecylpropanamide?
The IUPAC name of 2-(4-chloro-5-methylpyrazol-1-yl)-N-octadecylpropanamide (CID 19533617) is 2-(4-chloro-5-methylpyrazol-1-yl)-N-octadecylpropanamide.
What is the SMILES notation for 2-(4-chloro-5-methylpyrazol-1-yl)-N-octadecylpropanamide?
The canonical SMILES for 2-(4-chloro-5-methylpyrazol-1-yl)-N-octadecylpropanamide is CCCCCCCCCCCCCCCCCCNC(=O)C(C)n1ncc(Cl)c1C.
What is the InChIKey of 2-(4-chloro-5-methylpyrazol-1-yl)-N-octadecylpropanamide?
The InChIKey is MZQURXYXHQWDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46ClN3O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-25(30)23(3)29-22(2)24(26)21-28-29/h21,23H,4-20H2,1-3H3,(H,27,30).
What are the key properties of 2-(4-chloro-5-methylpyrazol-1-yl)-N-octadecylpropanamide?
2-(4-chloro-5-methylpyrazol-1-yl)-N-octadecylpropanamide has a molecular weight of 440.12 g/mol, XLogP of 7.78, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methylpyrazol-1-yl)-N-octadecylpropanamide is sourced from PubChem (CID 19533617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).