N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide

C15H24F3N5O2 — CID 72694587

IUPACN-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)N/C(=N\CC(C)(C)O)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C15H24F3N5O2/c1-13(2,3)7-11(24)21-12(19-8-14(4,5)25)20-10-6-9(22-23-10)15(16,17)18/h6,25H,7-8H2,1-5H3,(H3,19,20,21,22,23,24)
InChIKeyAFGDNYYFUNTQQY-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.52
Rot. Bonds4

About N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide

N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide (PubChem CID 72694587) has the molecular formula C15H24F3N5O2 and a molecular weight of 363.38 g/mol. Its IUPAC name is N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide
PubChem CID72694587
Molecular FormulaC15H24F3N5O2
Molecular Weight363.38 g/mol
Exact Mass363.19
IUPAC NameN-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)N/C(=N\CC(C)(C)O)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C15H24F3N5O2/c1-13(2,3)7-11(24)21-12(19-8-14(4,5)25)20-10-6-9(22-23-10)15(16,17)18/h6,25H,7-8H2,1-5H3,(H3,19,20,21,22,23,24)
InChIKeyAFGDNYYFUNTQQY-UHFFFAOYSA-N
XLogP2.52
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide
CID 72694492
2-cyclohexyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide
CID 72694586
N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide
CID 72694591
N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide
CID 72694690
N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylpentanamide
CID 72694794
3-ethyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]pentanamide
CID 72694796
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide
CID 72694899
N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1-methylcyclopentane-1-carboxamide
CID 72694997
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methoxypropanamide
CID 72694999
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxetan-3-yl)acetamide
CID 72695001
4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]cyclohexane-1-carboxamide
CID 118042537
4,4-difluoro-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide
CID 118047794

Frequently Asked Questions

What is the IUPAC name of N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide (CID 72694587) is N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)N/C(=N\CC(C)(C)O)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide?
The InChIKey is AFGDNYYFUNTQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N5O2/c1-13(2,3)7-11(24)21-12(19-8-14(4,5)25)20-10-6-9(22-23-10)15(16,17)18/h6,25H,7-8H2,1-5H3,(H3,19,20,21,22,23,24).
What are the key properties of N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide?
N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide has a molecular weight of 363.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 72694587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).