ethyl 4-[2-[3-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate

C16H22F3N5O4 — CID 19340994

IUPACethyl 4-[2-[3-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)C(F)(F)F)c(C)n2)CC1
InChIInChI=1S/C16H22F3N5O4/c1-4-28-15(27)23-7-5-22(6-8-23)13(25)11(3)24-9-12(10(2)21-24)20-14(26)16(17,18)19/h9,11H,4-8H2,1-3H3,(H,20,26)
InChIKeyGROYFQWLJHYSRY-UHFFFAOYSA-N
MW405.38 g/mol
LogP1.55
Rot. Bonds4

About ethyl 4-[2-[3-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[3-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19340994) has the molecular formula C16H22F3N5O4 and a molecular weight of 405.38 g/mol. Its IUPAC name is ethyl 4-[2-[3-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[3-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
PubChem CID19340994
Molecular FormulaC16H22F3N5O4
Molecular Weight405.38 g/mol
Exact Mass405.16
IUPAC Nameethyl 4-[2-[3-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)C(F)(F)F)c(C)n2)CC1
InChIInChI=1S/C16H22F3N5O4/c1-4-28-15(27)23-7-5-22(6-8-23)13(25)11(3)24-9-12(10(2)21-24)20-14(26)16(17,18)19/h9,11H,4-8H2,1-3H3,(H,20,26)
InChIKeyGROYFQWLJHYSRY-UHFFFAOYSA-N
XLogP1.55
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-[3-methyl-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19522064
ethyl 4-[2-[4-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19262146
ethyl 4-[2-[4-[(2-chlorobenzoyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19340900
ethyl 4-[2-[4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19517364
ethyl 4-[2-[4-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19479476
ethyl 4-[2-[4-[(4-ethylphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19447669
ethyl 4-[2-[4-(1-adamantylcarbamoylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19449765
ethyl 4-[2-[4-[(2,5-dimethylbenzoyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19341042
ethyl 4-[2-[4-[2-(4-bromopyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19537754
ethyl 4-[2-[4-[2-(4-chloropyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19538675
ethyl 4-[2-[4-(benzylcarbamothioylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19447639
2-[5-[[1-[1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487765

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[3-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19340994) is ethyl 4-[2-[3-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[3-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[3-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)C(F)(F)F)c(C)n2)CC1.
What is the InChIKey of ethyl 4-[2-[3-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The InChIKey is GROYFQWLJHYSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5O4/c1-4-28-15(27)23-7-5-22(6-8-23)13(25)11(3)24-9-12(10(2)21-24)20-14(26)16(17,18)19/h9,11H,4-8H2,1-3H3,(H,20,26).
What are the key properties of ethyl 4-[2-[3-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[2-[3-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 405.38 g/mol, XLogP of 1.55, 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-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19340994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).