4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

C8H12F3N3O — CID 15205457

IUPAC4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCNCCCc1c(C(F)(F)F)[nH][nH]c1=O
InChIInChI=1S/C8H12F3N3O/c1-12-4-2-3-5-6(8(9,10)11)13-14-7(5)15/h12H,2-4H2,1H3,(H2,13,14,15)
InChIKeyKYDBZPJZHSJVDV-UHFFFAOYSA-N
MW223.20 g/mol
LogP0.87
Rot. Bonds4

About 4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 15205457) has the molecular formula C8H12F3N3O and a molecular weight of 223.20 g/mol. Its IUPAC name is 4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID15205457
Molecular FormulaC8H12F3N3O
Molecular Weight223.20 g/mol
Exact Mass223.09
IUPAC Name4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCNCCCc1c(C(F)(F)F)[nH][nH]c1=O
InChIInChI=1S/C8H12F3N3O/c1-12-4-2-3-5-6(8(9,10)11)13-14-7(5)15/h12H,2-4H2,1H3,(H2,13,14,15)
InChIKeyKYDBZPJZHSJVDV-UHFFFAOYSA-N
XLogP0.87
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(Methylamino)butyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 11031904
2-methyl-4-(2-methylprop-2-enyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 10421000
2-methyl-4-[2-(methylamino)ethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 15205525
2-methyl-4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 15205529
2-methyl-4-[4-(methylamino)butyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 15205530
4-Propyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 142823030
2-methyl-4-propyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 162568368
2,5-Dimethyl-4-propyl-1H-pyrazol-3(2H)-one
CID 76850964
4-(3-Aminopropyl)-3-methyl-1H-pyrazol-5-ol
CID 28743052
4-(3-aminopropyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 82653081

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 15205457) is 4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is CNCCCc1c(C(F)(F)F)[nH][nH]c1=O.
What is the InChIKey of 4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is KYDBZPJZHSJVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O/c1-12-4-2-3-5-6(8(9,10)11)13-14-7(5)15/h12H,2-4H2,1H3,(H2,13,14,15).
What are the key properties of 4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 223.20 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 15205457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).