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

C16H25ClN4O3 — CID 59559567

IUPACtert-butyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazine-1-carboxylate
SMILESCc1nn(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1Cl
InChIInChI=1S/C16H25ClN4O3/c1-11-14(17)12(2)21(18-11)10-13(22)19-6-8-20(9-7-19)15(23)24-16(3,4)5/h6-10H2,1-5H3
InChIKeyLWLUCBCBJYHLAX-UHFFFAOYSA-N
MW356.85 g/mol
LogP2.23
Rot. Bonds2

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

tert-butyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazine-1-carboxylate (PubChem CID 59559567) has the molecular formula C16H25ClN4O3 and a molecular weight of 356.85 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazine-1-carboxylate
PubChem CID59559567
Molecular FormulaC16H25ClN4O3
Molecular Weight356.85 g/mol
Exact Mass356.16
IUPAC Nametert-butyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazine-1-carboxylate
SMILESCc1nn(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1Cl
InChIInChI=1S/C16H25ClN4O3/c1-11-14(17)12(2)21(18-11)10-13(22)19-6-8-20(9-7-19)15(23)24-16(3,4)5/h6-10H2,1-5H3
InChIKeyLWLUCBCBJYHLAX-UHFFFAOYSA-N
XLogP2.23
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazine-1-carboxylate (CID 59559567) is tert-butyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazine-1-carboxylate is Cc1nn(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1Cl.
What is the InChIKey of tert-butyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is LWLUCBCBJYHLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O3/c1-11-14(17)12(2)21(18-11)10-13(22)19-6-8-20(9-7-19)15(23)24-16(3,4)5/h6-10H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 356.85 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 59559567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).