3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-morpholin-4-ylpropyl)propanamide

C17H24ClF3N4O2 — CID 4768536

IUPAC3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-morpholin-4-ylpropyl)propanamide
SMILESO=C(CCn1nc(C(F)(F)F)c(Cl)c1C1CC1)NCCCN1CCOCC1
InChIInChI=1S/C17H24ClF3N4O2/c18-14-15(12-2-3-12)25(23-16(14)17(19,20)21)7-4-13(26)22-5-1-6-24-8-10-27-11-9-24/h12H,1-11H2,(H,22,26)
InChIKeyPBPJHCAOETYIBB-UHFFFAOYSA-N
MW408.85 g/mol
LogP2.66
Rot. Bonds8

About 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-morpholin-4-ylpropyl)propanamide

3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-morpholin-4-ylpropyl)propanamide (PubChem CID 4768536) has the molecular formula C17H24ClF3N4O2 and a molecular weight of 408.85 g/mol. Its IUPAC name is 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-morpholin-4-ylpropyl)propanamide.

Molecular Properties

Compound Name3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-morpholin-4-ylpropyl)propanamide
PubChem CID4768536
Molecular FormulaC17H24ClF3N4O2
Molecular Weight408.85 g/mol
Exact Mass408.15
IUPAC Name3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-morpholin-4-ylpropyl)propanamide
SMILESO=C(CCn1nc(C(F)(F)F)c(Cl)c1C1CC1)NCCCN1CCOCC1
InChIInChI=1S/C17H24ClF3N4O2/c18-14-15(12-2-3-12)25(23-16(14)17(19,20)21)7-4-13(26)22-5-1-6-24-8-10-27-11-9-24/h12H,1-11H2,(H,22,26)
InChIKeyPBPJHCAOETYIBB-UHFFFAOYSA-N
XLogP2.66
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-morpholin-4-ylpropyl)propanamide?
The IUPAC name of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-morpholin-4-ylpropyl)propanamide (CID 4768536) is 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-morpholin-4-ylpropyl)propanamide.
What is the SMILES notation for 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-morpholin-4-ylpropyl)propanamide?
The canonical SMILES for 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-morpholin-4-ylpropyl)propanamide is O=C(CCn1nc(C(F)(F)F)c(Cl)c1C1CC1)NCCCN1CCOCC1.
What is the InChIKey of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-morpholin-4-ylpropyl)propanamide?
The InChIKey is PBPJHCAOETYIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClF3N4O2/c18-14-15(12-2-3-12)25(23-16(14)17(19,20)21)7-4-13(26)22-5-1-6-24-8-10-27-11-9-24/h12H,1-11H2,(H,22,26).
What are the key properties of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-morpholin-4-ylpropyl)propanamide?
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-morpholin-4-ylpropyl)propanamide has a molecular weight of 408.85 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-morpholin-4-ylpropyl)propanamide is sourced from PubChem (CID 4768536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).