2-methyl-4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1H-pyrazol-3-one

C9H14F3N3O — CID 15205529

IUPAC2-methyl-4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCNCCCc1c(C(F)(F)F)[nH]n(C)c1=O
InChIInChI=1S/C9H14F3N3O/c1-13-5-3-4-6-7(9(10,11)12)14-15(2)8(6)16/h13-14H,3-5H2,1-2H3
InChIKeyHOHOLYQSCSFIPK-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.88
Rot. Bonds4

About 2-methyl-4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1H-pyrazol-3-one

2-methyl-4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 15205529) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is 2-methyl-4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID15205529
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name2-methyl-4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCNCCCc1c(C(F)(F)F)[nH]n(C)c1=O
InChIInChI=1S/C9H14F3N3O/c1-13-5-3-4-6-7(9(10,11)12)14-15(2)8(6)16/h13-14H,3-5H2,1-2H3
InChIKeyHOHOLYQSCSFIPK-UHFFFAOYSA-N
XLogP0.88
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
4-[3-(Methylamino)propyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 15205457
4-ethyl-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 68381441
2-methyl-4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 177210826
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-[4-(methylamino)butyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 15205530
4-ethyl-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
CID 130663961
2-methyl-4-propyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 162568368
2-ethyl-5-methyl-4-propyl-1H-pyrazol-3-one
CID 70463998
2,5-Dimethyl-4-propyl-1H-pyrazol-3(2H)-one
CID 76850964
2,5-dibutyl-4-propyl-1H-pyrazol-3-one
CID 156397246

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 15205529) is 2-methyl-4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is CNCCCc1c(C(F)(F)F)[nH]n(C)c1=O.
What is the InChIKey of 2-methyl-4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is HOHOLYQSCSFIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-13-5-3-4-6-7(9(10,11)12)14-15(2)8(6)16/h13-14H,3-5H2,1-2H3.
What are the key properties of 2-methyl-4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-methyl-4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 237.22 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 15205529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).