tert-butyl 1-[4-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate

C22H26F3N5O4 — CID 135383826

IUPACtert-butyl 1-[4-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C(N)=O)c(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C22H26F3N5O4/c1-21(2,3)34-19(32)17-6-7-30(27-17)20(33)29-10-8-28(9-11-29)13-14-4-5-15(18(26)31)16(12-14)22(23,24)25/h4-7,12H,8-11,13H2,1-3H3,(H2,26,31)
InChIKeyVQOSDXOLNPLKTA-UHFFFAOYSA-N
MW481.48 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl 1-[4-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate

tert-butyl 1-[4-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate (PubChem CID 135383826) has the molecular formula C22H26F3N5O4 and a molecular weight of 481.48 g/mol. Its IUPAC name is tert-butyl 1-[4-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate
PubChem CID135383826
Molecular FormulaC22H26F3N5O4
Molecular Weight481.48 g/mol
Exact Mass481.19
IUPAC Nametert-butyl 1-[4-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C(N)=O)c(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C22H26F3N5O4/c1-21(2,3)34-19(32)17-6-7-30(27-17)20(33)29-10-8-28(9-11-29)13-14-4-5-15(18(26)31)16(12-14)22(23,24)25/h4-7,12H,8-11,13H2,1-3H3,(H2,26,31)
InChIKeyVQOSDXOLNPLKTA-UHFFFAOYSA-N
XLogP2.74
TPSA110.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate
CID 135384552
4-[[5-(3-acetamidopyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-(trifluoromethyl)benzamide
CID 142482977
tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 135332237
tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135332255
4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl chloride;tert-butyl 1-[4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;ethoxyethane
CID 161436920
1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid
CID 135388194
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide
CID 146636810
tert-butyl 1-[4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;1-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 158939769
N-[1-[4-[[3-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413346
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 67359778
tert-butyl 1-carbamimidoylpyrazole-3-carboxylate
CID 67025774
N-[1-[4-[[3-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483158

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate?
The IUPAC name of tert-butyl 1-[4-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate (CID 135383826) is tert-butyl 1-[4-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate?
The canonical SMILES for tert-butyl 1-[4-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate is CC(C)(C)OC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C(N)=O)c(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of tert-butyl 1-[4-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate?
The InChIKey is VQOSDXOLNPLKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O4/c1-21(2,3)34-19(32)17-6-7-30(27-17)20(33)29-10-8-28(9-11-29)13-14-4-5-15(18(26)31)16(12-14)22(23,24)25/h4-7,12H,8-11,13H2,1-3H3,(H2,26,31).
What are the key properties of tert-butyl 1-[4-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate?
tert-butyl 1-[4-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate has a molecular weight of 481.48 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate is sourced from PubChem (CID 135383826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).