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

C9H14F3N3O — CID 11031904

IUPAC4-[4-(methylamino)butyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCNCCCCc1c(C(F)(F)F)[nH][nH]c1=O
InChIInChI=1S/C9H14F3N3O/c1-13-5-3-2-4-6-7(9(10,11)12)14-15-8(6)16/h13H,2-5H2,1H3,(H2,14,15,16)
InChIKeyGWQMMCYXSCUHOA-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.26
Rot. Bonds5

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

4-[4-(methylamino)butyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 11031904) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is 4-[4-(methylamino)butyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[4-(methylamino)butyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID11031904
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name4-[4-(methylamino)butyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCNCCCCc1c(C(F)(F)F)[nH][nH]c1=O
InChIInChI=1S/C9H14F3N3O/c1-13-5-3-2-4-6-7(9(10,11)12)14-15-8(6)16/h13H,2-5H2,1H3,(H2,14,15,16)
InChIKeyGWQMMCYXSCUHOA-UHFFFAOYSA-N
XLogP1.26
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.26
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-[3-(Methylamino)propyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 15205457
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
2-methyl-4-propyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 162568368
4-butyl-2,3-diethyl-1H-pyrazol-5-one
CID 156397908
4,5-dibutyl-2-methyl-1H-pyrazol-3-one
CID 156398345
2,3,4-tributyl-1H-pyrazol-5-one
CID 156398670
4-butyl-2-ethyl-3-propyl-1H-pyrazol-5-one
CID 156398748
4-butyl-1,3-dimethyl-1H-pyrazol-5-ol
CID 156398992
4-butyl-3-methyl-2-propyl-1H-pyrazol-5-one
CID 156399760

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylamino)butyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[4-(methylamino)butyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 11031904) is 4-[4-(methylamino)butyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[4-(methylamino)butyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[4-(methylamino)butyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is CNCCCCc1c(C(F)(F)F)[nH][nH]c1=O.
What is the InChIKey of 4-[4-(methylamino)butyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is GWQMMCYXSCUHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-13-5-3-2-4-6-7(9(10,11)12)14-15-8(6)16/h13H,2-5H2,1H3,(H2,14,15,16).
What are the key properties of 4-[4-(methylamino)butyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[4-(methylamino)butyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 237.22 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylamino)butyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 11031904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).