4-[1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-1H-pyrazole

C13H15F3N2 — CID 166701389

IUPAC4-[1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-1H-pyrazole
SMILESCCC(c1cn[nH]c1)C1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C13H15F3N2/c1-2-12(10-7-17-18-8-10)9-3-5-11(6-4-9)13(14,15)16/h3,5-9,12H,2,4H2,1H3,(H,17,18)
InChIKeyZTOJFUHCIOVQFC-UHFFFAOYSA-N
MW256.27 g/mol
LogP3.97
Rot. Bonds3

About 4-[1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-1H-pyrazole

4-[1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-1H-pyrazole (PubChem CID 166701389) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 4-[1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-1H-pyrazole.

Molecular Properties

Compound Name4-[1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-1H-pyrazole
PubChem CID166701389
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name4-[1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-1H-pyrazole
SMILESCCC(c1cn[nH]c1)C1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C13H15F3N2/c1-2-12(10-7-17-18-8-10)9-3-5-11(6-4-9)13(14,15)16/h3,5-9,12H,2,4H2,1H3,(H,17,18)
InChIKeyZTOJFUHCIOVQFC-UHFFFAOYSA-N
XLogP3.97
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(1-Methylpropyl)-1H-pyrazole
CID 14746485
1H-Pyrazole, 4-(4,4-difluoro-1-cyclohexen-1-yl)-
CID 89962145
(5Z,7E)-7-fluoro-N,4-dimethyl-3-[(3Z)-5-(1H-pyrazol-4-yl)hexa-1,3,5-trien-2-yl]nona-5,7-dien-1-amine
CID 90448506
3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]propan-1-amine
CID 90448507
4-propan-2-yl-5-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 91286328
4-(1,1,1-trifluoro-3-methylpentan-2-yl)-1H-pyrazole
CID 118220537
4-[(1S,2S)-4,4-difluoro-2-methylcyclohexyl]-1H-pyrazole
CID 118675315
4-(4,4-difluorocyclohexyl)-1H-pyrazole
CID 132239602
4-(2-fluoropent-4-en-2-yl)-5-(trifluoromethyl)-1H-pyrazole
CID 134466370
4-(3,3-difluorobutyl)-1H-pyrazole;ethane;propane
CID 142399542
4-[(1Z,3Z,5Z)-2-fluorocycloocta-1,3,5-trien-1-yl]-1H-pyrazole
CID 145324643
4-(4,4-difluorobutyl)-1H-pyrazole
CID 161882767

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-1H-pyrazole?
The IUPAC name of 4-[1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-1H-pyrazole (CID 166701389) is 4-[1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-1H-pyrazole.
What is the SMILES notation for 4-[1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-1H-pyrazole?
The canonical SMILES for 4-[1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-1H-pyrazole is CCC(c1cn[nH]c1)C1C=CC(C(F)(F)F)=CC1.
What is the InChIKey of 4-[1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-1H-pyrazole?
The InChIKey is ZTOJFUHCIOVQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2/c1-2-12(10-7-17-18-8-10)9-3-5-11(6-4-9)13(14,15)16/h3,5-9,12H,2,4H2,1H3,(H,17,18).
What are the key properties of 4-[1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-1H-pyrazole?
4-[1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-1H-pyrazole has a molecular weight of 256.27 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-1H-pyrazole is sourced from PubChem (CID 166701389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).