N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide

C15H23F3N6O2 — CID 72695003

IUPACN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide
SMILESCC(C)(C)/N=C(/NC(=O)CN1CCOCC1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C15H23F3N6O2/c1-14(2,3)21-13(19-11-8-10(22-23-11)15(16,17)18)20-12(25)9-24-4-6-26-7-5-24/h8H,4-7,9H2,1-3H3,(H3,19,20,21,22,23,25)
InChIKeyILWSKTKWCSMZPS-UHFFFAOYSA-N
MW376.38 g/mol
LogP1.44
Rot. Bonds3

About N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide

N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide (PubChem CID 72695003) has the molecular formula C15H23F3N6O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide
PubChem CID72695003
Molecular FormulaC15H23F3N6O2
Molecular Weight376.38 g/mol
Exact Mass376.18
IUPAC NameN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide
SMILESCC(C)(C)/N=C(/NC(=O)CN1CCOCC1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C15H23F3N6O2/c1-14(2,3)21-13(19-11-8-10(22-23-11)15(16,17)18)20-12(25)9-24-4-6-26-7-5-24/h8H,4-7,9H2,1-3H3,(H3,19,20,21,22,23,25)
InChIKeyILWSKTKWCSMZPS-UHFFFAOYSA-N
XLogP1.44
TPSA94.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethylpyrazol-3-yl)-2-(2-ethylmorpholin-4-yl)acetamide
CID 45810934
2-[2-[(dimethylamino)methyl]morpholin-4-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 53618525
N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide
CID 72694492
N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide
CID 72694591
N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide
CID 72694693
N-[N'-(2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide
CID 72694694
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methoxypropanamide
CID 72694999
2-morpholin-4-yl-N-[N'-propyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide
CID 145680452
N-[N'-(3-chloro-5-fluorocyclohexyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide
CID 145680453
2,2,2-trifluoro-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide
CID 72694294
2,2,2-trifluoro-N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide
CID 72694295
N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide
CID 72695713

Frequently Asked Questions

What is the IUPAC name of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide (CID 72695003) is N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide is CC(C)(C)/N=C(/NC(=O)CN1CCOCC1)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide?
The InChIKey is ILWSKTKWCSMZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N6O2/c1-14(2,3)21-13(19-11-8-10(22-23-11)15(16,17)18)20-12(25)9-24-4-6-26-7-5-24/h8H,4-7,9H2,1-3H3,(H3,19,20,21,22,23,25).
What are the key properties of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide?
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide has a molecular weight of 376.38 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 72695003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).