tert-butyl 4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazine-1-carboxylate

C21H28N4O3 — CID 31517544

IUPACtert-butyl 4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCc2cnn(-c3ccccc3)c2)CC1
InChIInChI=1S/C21H28N4O3/c1-21(2,3)28-20(27)24-13-11-23(12-14-24)19(26)10-9-17-15-22-25(16-17)18-7-5-4-6-8-18/h4-8,15-16H,9-14H2,1-3H3
InChIKeyIBBZYSKGQKIUPC-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.88
Rot. Bonds4

About tert-butyl 4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazine-1-carboxylate

tert-butyl 4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazine-1-carboxylate (PubChem CID 31517544) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl 4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazine-1-carboxylate
PubChem CID31517544
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nametert-butyl 4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCc2cnn(-c3ccccc3)c2)CC1
InChIInChI=1S/C21H28N4O3/c1-21(2,3)28-20(27)24-13-11-23(12-14-24)19(26)10-9-17-15-22-25(16-17)18-7-5-4-6-8-18/h4-8,15-16H,9-14H2,1-3H3
InChIKeyIBBZYSKGQKIUPC-UHFFFAOYSA-N
XLogP2.88
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-phenylpyrazol-4-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 75524878
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 39570966
N-ethyl-2-[4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazin-1-yl]acetamide
CID 55567246
1-(4-cyclopentylpiperazin-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 134020721
1-(4-anilinopiperidin-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 87011006
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
4-bromo-1-phenylpyrazole;tert-butyl 4-(1-phenylpyrazol-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 158974779
tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 38209655
3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 56537547
N-pentyl-1-[3-(1-phenylpyrazol-4-yl)propanoyl]piperidine-4-carboxamide
CID 55717821
(3S)-2-[3-(1-phenylpyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125151408

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazine-1-carboxylate (CID 31517544) is tert-butyl 4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCc2cnn(-c3ccccc3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazine-1-carboxylate?
The InChIKey is IBBZYSKGQKIUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-21(2,3)28-20(27)24-13-11-23(12-14-24)19(26)10-9-17-15-22-25(16-17)18-7-5-4-6-8-18/h4-8,15-16H,9-14H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazine-1-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 31517544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).