3-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile;prop-1-ene;3-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile

C25H24F6N6 — CID 172958112

IUPAC3-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile;prop-1-ene;3-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile
SMILESC/C(=N\Nc1cccc(C#N)c1)C(F)(F)F.C=CC.CC1CC(C(F)(F)F)=NN1c1cccc(C#N)c1
InChIInChI=1S/C12H10F3N3.C10H8F3N3.C3H6/c1-8-5-11(12(13,14)15)17-18(8)10-4-2-3-9(6-10)7-16;1-7(10(11,12)13)15-16-9-4-2-3-8(5-9)6-14;1-3-2/h2-4,6,8H,5H2,1H3;2-5,16H,1H3;3H,1H2,2H3/b;15-7+;
InChIKeyDWFAHTJAIFPDHD-OMLYNKHZSA-N
MW522.50 g/mol
LogP7.18
Rot. Bonds3

About 3-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile;prop-1-ene;3-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile

3-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile;prop-1-ene;3-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile (PubChem CID 172958112) has the molecular formula C25H24F6N6 and a molecular weight of 522.50 g/mol. Its IUPAC name is 3-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile;prop-1-ene;3-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile.

Molecular Properties

Compound Name3-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile;prop-1-ene;3-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile
PubChem CID172958112
Molecular FormulaC25H24F6N6
Molecular Weight522.50 g/mol
Exact Mass522.20
IUPAC Name3-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile;prop-1-ene;3-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile
SMILESC/C(=N\Nc1cccc(C#N)c1)C(F)(F)F.C=CC.CC1CC(C(F)(F)F)=NN1c1cccc(C#N)c1
InChIInChI=1S/C12H10F3N3.C10H8F3N3.C3H6/c1-8-5-11(12(13,14)15)17-18(8)10-4-2-3-9(6-10)7-16;1-7(10(11,12)13)15-16-9-4-2-3-8(5-9)6-14;1-3-2/h2-4,6,8H,5H2,1H3;2-5,16H,1H3;3H,1H2,2H3/b;15-7+;
InChIKeyDWFAHTJAIFPDHD-OMLYNKHZSA-N
XLogP7.18
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.50
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2Z)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile
CID 20713000
[iodo(methyl)boranyl] 2-(3-cyanophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate
CID 142060146
ethane;N-(2-fluoro-4-methylphenyl)formamide;2-fluoro-5-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile
CID 142060166
3-[[4-[(1Z,3E)-5,5,5-trifluoro-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-1-bicyclo[2.2.2]octanyl]methylamino]benzonitrile
CID 166977118
2,3-dimethyl-5-(trifluoromethyl)-3,4-dihydropyrazole
CID 67953910
(2Z,4Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)hexa-2,4-dienoic acid
CID 144916501
3-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]benzonitrile
CID 115997321
bis(N'-(3-cyanophenyl)-2,2,2-trifluoroacetohydrazide);methylsulfonyl (1Z)-N-(3-cyanophenyl)-2,2,2-trifluoroethanehydrazonate
CID 172917553
3-(3-methylazetidin-1-yl)benzonitrile
CID 79686637
(2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid
CID 144916604
3-(but-3-en-2-ylamino)benzonitrile
CID 102817370
3-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 102816688

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile;prop-1-ene;3-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile?
The IUPAC name of 3-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile;prop-1-ene;3-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile (CID 172958112) is 3-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile;prop-1-ene;3-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile.
What is the SMILES notation for 3-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile;prop-1-ene;3-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile?
The canonical SMILES for 3-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile;prop-1-ene;3-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile is C/C(=N\Nc1cccc(C#N)c1)C(F)(F)F.C=CC.CC1CC(C(F)(F)F)=NN1c1cccc(C#N)c1.
What is the InChIKey of 3-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile;prop-1-ene;3-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile?
The InChIKey is DWFAHTJAIFPDHD-OMLYNKHZSA-N. The full InChI is InChI=1S/C12H10F3N3.C10H8F3N3.C3H6/c1-8-5-11(12(13,14)15)17-18(8)10-4-2-3-9(6-10)7-16;1-7(10(11,12)13)15-16-9-4-2-3-8(5-9)6-14;1-3-2/h2-4,6,8H,5H2,1H3;2-5,16H,1H3;3H,1H2,2H3/b;15-7+;.
What are the key properties of 3-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile;prop-1-ene;3-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile?
3-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile;prop-1-ene;3-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile has a molecular weight of 522.50 g/mol, XLogP of 7.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzonitrile;prop-1-ene;3-[(2E)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile is sourced from PubChem (CID 172958112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).