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

C8H11F3N2O — CID 162568368

IUPAC2-methyl-4-propyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCCCc1c(C(F)(F)F)[nH]n(C)c1=O
InChIInChI=1S/C8H11F3N2O/c1-3-4-5-6(8(9,10)11)12-13(2)7(5)14/h12H,3-4H2,1-2H3
InChIKeyMJMLQIVUOYWUSN-UHFFFAOYSA-N
MW208.18 g/mol
LogP1.68
Rot. Bonds2

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

2-methyl-4-propyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 162568368) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is 2-methyl-4-propyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-propyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID162568368
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC Name2-methyl-4-propyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCCCc1c(C(F)(F)F)[nH]n(C)c1=O
InChIInChI=1S/C8H11F3N2O/c1-3-4-5-6(8(9,10)11)12-13(2)7(5)14/h12H,3-4H2,1-2H3
InChIKeyMJMLQIVUOYWUSN-UHFFFAOYSA-N
XLogP1.68
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 57709339
4-ethyl-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 68381441
4-(2-Methylpropyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 83398737
2-methyl-4-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 83398851
4-ethyl-5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one
CID 91185183
4-cyclopropyl-5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one
CID 91411183
2,3-dimethyl-4-propyl-1H-pyrazol-5-one
CID 139597195
5-(1,1-difluoroethyl)-2-methyl-4-(trifluoromethyl)-1H-pyrazol-3-one
CID 167067592
2-methyl-4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 177210826
4-(2-bromoprop-2-enyl)-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 9994070

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-propyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-propyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 162568368) is 2-methyl-4-propyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-propyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-propyl-5-(trifluoromethyl)-1H-pyrazol-3-one is CCCc1c(C(F)(F)F)[nH]n(C)c1=O.
What is the InChIKey of 2-methyl-4-propyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is MJMLQIVUOYWUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O/c1-3-4-5-6(8(9,10)11)12-13(2)7(5)14/h12H,3-4H2,1-2H3.
What are the key properties of 2-methyl-4-propyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-methyl-4-propyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 208.18 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 162568368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).