ethyl 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]hydrazinylidene]piperidine-1-carboxylate

C14H18F3N5O3 — CID 3608528

IUPACethyl 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]hydrazinylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=NNC(=O)Cn2ccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H18F3N5O3/c1-2-25-13(24)21-6-3-10(4-7-21)18-19-12(23)9-22-8-5-11(20-22)14(15,16)17/h5,8H,2-4,6-7,9H2,1H3,(H,19,23)
InChIKeyRGFJSXIAXGZDOX-UHFFFAOYSA-N
MW361.32 g/mol
LogP1.63
Rot. Bonds4

About ethyl 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]hydrazinylidene]piperidine-1-carboxylate

ethyl 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]hydrazinylidene]piperidine-1-carboxylate (PubChem CID 3608528) has the molecular formula C14H18F3N5O3 and a molecular weight of 361.32 g/mol. Its IUPAC name is ethyl 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]hydrazinylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]hydrazinylidene]piperidine-1-carboxylate
PubChem CID3608528
Molecular FormulaC14H18F3N5O3
Molecular Weight361.32 g/mol
Exact Mass361.14
IUPAC Nameethyl 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]hydrazinylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=NNC(=O)Cn2ccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H18F3N5O3/c1-2-25-13(24)21-6-3-10(4-7-21)18-19-12(23)9-22-8-5-11(20-22)14(15,16)17/h5,8H,2-4,6-7,9H2,1H3,(H,19,23)
InChIKeyRGFJSXIAXGZDOX-UHFFFAOYSA-N
XLogP1.63
TPSA88.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US10030012, Example 69
CID 78318314
1-[(3S)-3-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 94095763
N-(hexan-2-ylideneamino)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 4350479
N-[(E)-hexan-2-ylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 9658809
N,N-dimethyl-2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]acetamide
CID 39948535
1-(2,6-Dimethylmorpholin-4-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 45793812
N-methyl-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxamide
CID 71899330
Ethyl 4-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]piperidine-1-carboxylate
CID 132460238
1-(2-Methylpropyl)-4-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]piperazin-2-one
CID 137992391
(2S)-1-[2-[3-(difluoromethyl)pyrazol-1-yl]acetyl]piperidine-2-carboxamide
CID 164642328
tert-Butyl (3S)-3-{[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}piperazine-1-carboxylate
CID 57744184
tert-Butyl 4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]piperidine-1-carboxylate
CID 71226536

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]hydrazinylidene]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]hydrazinylidene]piperidine-1-carboxylate (CID 3608528) is ethyl 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]hydrazinylidene]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]hydrazinylidene]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]hydrazinylidene]piperidine-1-carboxylate is CCOC(=O)N1CCC(=NNC(=O)Cn2ccc(C(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]hydrazinylidene]piperidine-1-carboxylate?
The InChIKey is RGFJSXIAXGZDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O3/c1-2-25-13(24)21-6-3-10(4-7-21)18-19-12(23)9-22-8-5-11(20-22)14(15,16)17/h5,8H,2-4,6-7,9H2,1H3,(H,19,23).
What are the key properties of ethyl 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]hydrazinylidene]piperidine-1-carboxylate?
ethyl 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]hydrazinylidene]piperidine-1-carboxylate has a molecular weight of 361.32 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]hydrazinylidene]piperidine-1-carboxylate is sourced from PubChem (CID 3608528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).