N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxetan-3-yl)acetamide

C14H20F3N5O2 — CID 72695001

IUPACN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxetan-3-yl)acetamide
SMILESCC(C)(C)/N=C(\NC(=O)CC1COC1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C14H20F3N5O2/c1-13(2,3)20-12(19-11(23)4-8-6-24-7-8)18-10-5-9(21-22-10)14(15,16)17/h5,8H,4,6-7H2,1-3H3,(H3,18,19,20,21,22,23)
InChIKeyUUAKJTWTKWHQDN-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.15
Rot. Bonds3

About N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxetan-3-yl)acetamide

N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxetan-3-yl)acetamide (PubChem CID 72695001) has the molecular formula C14H20F3N5O2 and a molecular weight of 347.34 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxetan-3-yl)acetamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxetan-3-yl)acetamide
PubChem CID72695001
Molecular FormulaC14H20F3N5O2
Molecular Weight347.34 g/mol
Exact Mass347.16
IUPAC NameN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxetan-3-yl)acetamide
SMILESCC(C)(C)/N=C(\NC(=O)CC1COC1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C14H20F3N5O2/c1-13(2,3)20-12(19-11(23)4-8-6-24-7-8)18-10-5-9(21-22-10)14(15,16)17/h5,8H,4,6-7H2,1-3H3,(H3,18,19,20,21,22,23)
InChIKeyUUAKJTWTKWHQDN-UHFFFAOYSA-N
XLogP2.15
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.15
H-Bond Donors ≤ 53
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
N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide
CID 72694587
N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide
CID 72694591
N-[N'-(2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxan-4-yl)acetamide
CID 72694592
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
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclopentanecarboxamide
CID 72694897
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide
CID 72694899
N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclopentanecarboxamide
CID 72694900
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-(oxan-4-yl)acetamide
CID 72695002
N-[N'-(3-chloro-5-fluorocyclohexyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxetan-3-yl)acetamide
CID 145680460

Frequently Asked Questions

What is the IUPAC name of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxetan-3-yl)acetamide?
The IUPAC name of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxetan-3-yl)acetamide (CID 72695001) is N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxetan-3-yl)acetamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxetan-3-yl)acetamide?
The canonical SMILES for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxetan-3-yl)acetamide is CC(C)(C)/N=C(\NC(=O)CC1COC1)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-(oxetan-3-yl)acetamide?
The InChIKey is UUAKJTWTKWHQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5O2/c1-13(2,3)20-12(19-11(23)4-8-6-24-7-8)18-10-5-9(21-22-10)14(15,16)17/h5,8H,4,6-7H2,1-3H3,(H3,18,19,20,21,22,23).
What are the key properties of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxetan-3-yl)acetamide?
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxetan-3-yl)acetamide has a molecular weight of 347.34 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 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-(oxetan-3-yl)acetamide is sourced from PubChem (CID 72695001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).