tert-butyl 4-[3-[2-(1-benzylpyrazol-4-yl)acetyl]-1,2-oxazol-5-yl]piperazine-1-carboxylate

C24H29N5O4 — CID 159633497

IUPACtert-butyl 4-[3-[2-(1-benzylpyrazol-4-yl)acetyl]-1,2-oxazol-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(=O)Cc3cnn(Cc4ccccc4)c3)no2)CC1
InChIInChI=1S/C24H29N5O4/c1-24(2,3)32-23(31)28-11-9-27(10-12-28)22-14-20(26-33-22)21(30)13-19-15-25-29(17-19)16-18-7-5-4-6-8-18/h4-8,14-15,17H,9-13,16H2,1-3H3
InChIKeyMPLCFURIXFBFAZ-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.40
Rot. Bonds6

About tert-butyl 4-[3-[2-(1-benzylpyrazol-4-yl)acetyl]-1,2-oxazol-5-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[2-(1-benzylpyrazol-4-yl)acetyl]-1,2-oxazol-5-yl]piperazine-1-carboxylate (PubChem CID 159633497) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-(1-benzylpyrazol-4-yl)acetyl]-1,2-oxazol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-(1-benzylpyrazol-4-yl)acetyl]-1,2-oxazol-5-yl]piperazine-1-carboxylate
PubChem CID159633497
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Nametert-butyl 4-[3-[2-(1-benzylpyrazol-4-yl)acetyl]-1,2-oxazol-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(=O)Cc3cnn(Cc4ccccc4)c3)no2)CC1
InChIInChI=1S/C24H29N5O4/c1-24(2,3)32-23(31)28-11-9-27(10-12-28)22-14-20(26-33-22)21(30)13-19-15-25-29(17-19)16-18-7-5-4-6-8-18/h4-8,14-15,17H,9-13,16H2,1-3H3
InChIKeyMPLCFURIXFBFAZ-UHFFFAOYSA-N
XLogP3.40
TPSA93.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 90028518
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate
CID 121305369
tert-butyl 4-[4-[3-(1-benzylpyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 118523915
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate
CID 162093715
(3R,4S)-1-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolidine-3-carboxylic acid
CID 6559132
tert-butyl 4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate
CID 176899157
tert-butyl 4-(3-phenylpropanoyloxy)piperazine-1-carboxylate
CID 18407618
tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate
CID 170905720
tert-butyl 4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazine-1-carboxylate
CID 31517544

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-(1-benzylpyrazol-4-yl)acetyl]-1,2-oxazol-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2-(1-benzylpyrazol-4-yl)acetyl]-1,2-oxazol-5-yl]piperazine-1-carboxylate (CID 159633497) is tert-butyl 4-[3-[2-(1-benzylpyrazol-4-yl)acetyl]-1,2-oxazol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2-(1-benzylpyrazol-4-yl)acetyl]-1,2-oxazol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2-(1-benzylpyrazol-4-yl)acetyl]-1,2-oxazol-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(C(=O)Cc3cnn(Cc4ccccc4)c3)no2)CC1.
What is the InChIKey of tert-butyl 4-[3-[2-(1-benzylpyrazol-4-yl)acetyl]-1,2-oxazol-5-yl]piperazine-1-carboxylate?
The InChIKey is MPLCFURIXFBFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-24(2,3)32-23(31)28-11-9-27(10-12-28)22-14-20(26-33-22)21(30)13-19-15-25-29(17-19)16-18-7-5-4-6-8-18/h4-8,14-15,17H,9-13,16H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[2-(1-benzylpyrazol-4-yl)acetyl]-1,2-oxazol-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[2-(1-benzylpyrazol-4-yl)acetyl]-1,2-oxazol-5-yl]piperazine-1-carboxylate has a molecular weight of 451.53 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-(1-benzylpyrazol-4-yl)acetyl]-1,2-oxazol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 159633497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).