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

C15H24F3N5O2 — CID 72694492

IUPACN-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide
SMILESCOCC(C)/N=C(\NC(=O)CC(C)(C)C)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C15H24F3N5O2/c1-9(8-25-5)19-13(21-12(24)7-14(2,3)4)20-11-6-10(22-23-11)15(16,17)18/h6,9H,7-8H2,1-5H3,(H3,19,20,21,22,23,24)
InChIKeyUDHOBSXCNZASQX-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.78
Rot. Bonds5

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

N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide (PubChem CID 72694492) has the molecular formula C15H24F3N5O2 and a molecular weight of 363.38 g/mol. Its IUPAC name is N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide
PubChem CID72694492
Molecular FormulaC15H24F3N5O2
Molecular Weight363.38 g/mol
Exact Mass363.19
IUPAC NameN-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide
SMILESCOCC(C)/N=C(\NC(=O)CC(C)(C)C)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C15H24F3N5O2/c1-9(8-25-5)19-13(21-12(24)7-14(2,3)4)20-11-6-10(22-23-11)15(16,17)18/h6,9H,7-8H2,1-5H3,(H3,19,20,21,22,23,24)
InChIKeyUDHOBSXCNZASQX-UHFFFAOYSA-N
XLogP2.78
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide (CID 72694492) is N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide is COCC(C)/N=C(\NC(=O)CC(C)(C)C)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide?
The InChIKey is UDHOBSXCNZASQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N5O2/c1-9(8-25-5)19-13(21-12(24)7-14(2,3)4)20-11-6-10(22-23-11)15(16,17)18/h6,9H,7-8H2,1-5H3,(H3,19,20,21,22,23,24).
What are the key properties of N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide?
N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide has a molecular weight of 363.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 72694492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).