ethane;4-methylheptane;5-prop-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-pyrazole

C23H35F3N2 — CID 154654497

IUPACethane;4-methylheptane;5-prop-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-pyrazole
SMILESC=C(C)c1[nH]ncc1-c1ccccc1C(F)(F)F.CC.CCCC(C)CCC
InChIInChI=1S/C13H11F3N2.C8H18.C2H6/c1-8(2)12-10(7-17-18-12)9-5-3-4-6-11(9)13(14,15)16;1-4-6-8(3)7-5-2;1-2/h3-7H,1H2,2H3,(H,17,18);8H,4-7H2,1-3H3;1-2H3
InChIKeyXWHACKIVSKSLJU-UHFFFAOYSA-N
MW396.54 g/mol
LogP8.38
Rot. Bonds6

About ethane;4-methylheptane;5-prop-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-pyrazole

ethane;4-methylheptane;5-prop-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-pyrazole (PubChem CID 154654497) has the molecular formula C23H35F3N2 and a molecular weight of 396.54 g/mol. Its IUPAC name is ethane;4-methylheptane;5-prop-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-pyrazole.

Molecular Properties

Compound Nameethane;4-methylheptane;5-prop-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-pyrazole
PubChem CID154654497
Molecular FormulaC23H35F3N2
Molecular Weight396.54 g/mol
Exact Mass396.28
IUPAC Nameethane;4-methylheptane;5-prop-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-pyrazole
SMILESC=C(C)c1[nH]ncc1-c1ccccc1C(F)(F)F.CC.CCCC(C)CCC
InChIInChI=1S/C13H11F3N2.C8H18.C2H6/c1-8(2)12-10(7-17-18-12)9-5-3-4-6-11(9)13(14,15)16;1-4-6-8(3)7-5-2;1-2/h3-7H,1H2,2H3,(H,17,18);8H,4-7H2,1-3H3;1-2H3
InChIKeyXWHACKIVSKSLJU-UHFFFAOYSA-N
XLogP8.38
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 105423770
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
N-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 79485484
N,3-dimethyl-1-[2-(trifluoromethyl)phenyl]hexan-1-amine
CID 115845337
4-fluoro-3,5-bis[2-(trifluoromethyl)phenyl]pyridine
CID 133089510
2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate
CID 531210
N-[(2R)-pentan-2-yl]-2-(trifluoromethyl)benzamide
CID 92850424
N-[1-[2-(trifluoromethyl)phenyl]ethyl]hexan-3-amine
CID 63476565
[5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methanamine
CID 131866305
1-pent-1-en-2-yl-2-(trifluoromethyl)benzene
CID 155364675
N-[1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]ethyl]propan-1-amine
CID 63398964
N-[[3-[2-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine
CID 62113001

Frequently Asked Questions

What is the IUPAC name of ethane;4-methylheptane;5-prop-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-pyrazole?
The IUPAC name of ethane;4-methylheptane;5-prop-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-pyrazole (CID 154654497) is ethane;4-methylheptane;5-prop-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-pyrazole.
What is the SMILES notation for ethane;4-methylheptane;5-prop-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-pyrazole?
The canonical SMILES for ethane;4-methylheptane;5-prop-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-pyrazole is C=C(C)c1[nH]ncc1-c1ccccc1C(F)(F)F.CC.CCCC(C)CCC.
What is the InChIKey of ethane;4-methylheptane;5-prop-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-pyrazole?
The InChIKey is XWHACKIVSKSLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2.C8H18.C2H6/c1-8(2)12-10(7-17-18-12)9-5-3-4-6-11(9)13(14,15)16;1-4-6-8(3)7-5-2;1-2/h3-7H,1H2,2H3,(H,17,18);8H,4-7H2,1-3H3;1-2H3.
What are the key properties of ethane;4-methylheptane;5-prop-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-pyrazole?
ethane;4-methylheptane;5-prop-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-pyrazole has a molecular weight of 396.54 g/mol, XLogP of 8.38, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methylheptane;5-prop-1-en-2-yl-4-[2-(trifluoromethyl)phenyl]-1H-pyrazole is sourced from PubChem (CID 154654497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).