tert-butyl 4-[(3-phenyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3-phenyl-1-propan-2-ylpyrazole-4-carbaldehyde

C44H64N8O5 — CID 158833733

IUPACtert-butyl 4-[(3-phenyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3-phenyl-1-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)(C)OC(=O)N1CCNCC1.CC(C)n1cc(C=O)c(-c2ccccc2)n1.CC(C)n1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(-c2ccccc2)n1
InChIInChI=1S/C22H32N4O2.C13H14N2O.C9H18N2O2/c1-17(2)26-16-19(20(23-26)18-9-7-6-8-10-18)15-24-11-13-25(14-12-24)21(27)28-22(3,4)5;1-10(2)15-8-12(9-16)13(14-15)11-6-4-3-5-7-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h6-10,16-17H,11-15H2,1-5H3;3-10H,1-2H3;10H,4-7H2,1-3H3
InChIKeyIXJDYROOTZEHKV-UHFFFAOYSA-N
MW785.05 g/mol
LogP7.95
Rot. Bonds7

About tert-butyl 4-[(3-phenyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3-phenyl-1-propan-2-ylpyrazole-4-carbaldehyde

tert-butyl 4-[(3-phenyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3-phenyl-1-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 158833733) has the molecular formula C44H64N8O5 and a molecular weight of 785.05 g/mol. Its IUPAC name is tert-butyl 4-[(3-phenyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3-phenyl-1-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Nametert-butyl 4-[(3-phenyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3-phenyl-1-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID158833733
Molecular FormulaC44H64N8O5
Molecular Weight785.05 g/mol
Exact Mass784.50
IUPAC Nametert-butyl 4-[(3-phenyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3-phenyl-1-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)(C)OC(=O)N1CCNCC1.CC(C)n1cc(C=O)c(-c2ccccc2)n1.CC(C)n1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(-c2ccccc2)n1
InChIInChI=1S/C22H32N4O2.C13H14N2O.C9H18N2O2/c1-17(2)26-16-19(20(23-26)18-9-7-6-8-10-18)15-24-11-13-25(14-12-24)21(27)28-22(3,4)5;1-10(2)15-8-12(9-16)13(14-15)11-6-4-3-5-7-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h6-10,16-17H,11-15H2,1-5H3;3-10H,1-2H3;10H,4-7H2,1-3H3
InChIKeyIXJDYROOTZEHKV-UHFFFAOYSA-N
XLogP7.95
TPSA127.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.05
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(3-phenyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3-phenyl-1-propan-2-ylpyrazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-phenyl-1,2-oxazole-3-carbaldehyde
CID 161386407
CID 158036328
CID 158036328
naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 159230931
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(2-formamidoquinolin-4-yl)methyl]piperazine-1-carboxylate
CID 167206067
tert-butyl 4-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine-1-carboxylate;1-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine;methane
CID 162126740
tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
CID 157205694
tert-butyl 4-[[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzaldehyde
CID 158172946
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
tert-butyl piperazine-1-carboxylate;2,4-dichlorobenzaldehyde;1-[(2,4-dichlorophenyl)methyl]piperazine;2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;methane
CID 161156651
2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine
CID 158128069
tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one
CID 159250302

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-phenyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3-phenyl-1-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of tert-butyl 4-[(3-phenyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3-phenyl-1-propan-2-ylpyrazole-4-carbaldehyde (CID 158833733) is tert-butyl 4-[(3-phenyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3-phenyl-1-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for tert-butyl 4-[(3-phenyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3-phenyl-1-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for tert-butyl 4-[(3-phenyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3-phenyl-1-propan-2-ylpyrazole-4-carbaldehyde is CC(C)(C)OC(=O)N1CCNCC1.CC(C)n1cc(C=O)c(-c2ccccc2)n1.CC(C)n1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(-c2ccccc2)n1.
What is the InChIKey of tert-butyl 4-[(3-phenyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3-phenyl-1-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is IXJDYROOTZEHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2.C13H14N2O.C9H18N2O2/c1-17(2)26-16-19(20(23-26)18-9-7-6-8-10-18)15-24-11-13-25(14-12-24)21(27)28-22(3,4)5;1-10(2)15-8-12(9-16)13(14-15)11-6-4-3-5-7-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h6-10,16-17H,11-15H2,1-5H3;3-10H,1-2H3;10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[(3-phenyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3-phenyl-1-propan-2-ylpyrazole-4-carbaldehyde?
tert-butyl 4-[(3-phenyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3-phenyl-1-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 785.05 g/mol, XLogP of 7.95, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-phenyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3-phenyl-1-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 158833733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).