tert-butyl (2R,3S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate

C17H29ClN4O2 — CID 97337227

IUPACtert-butyl (2R,3S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate
SMILESCc1nn(C)c(Cl)c1CN1CCN(C(=O)OC(C)(C)C)[C@H](C)[C@@H]1C
InChIInChI=1S/C17H29ClN4O2/c1-11-14(15(18)20(7)19-11)10-21-8-9-22(13(3)12(21)2)16(23)24-17(4,5)6/h12-13H,8-10H2,1-7H3/t12-,13+/m0/s1
InChIKeyIZVZPFLRIVSZHT-QWHCGFSZSA-N
MW356.90 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl (2R,3S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate

tert-butyl (2R,3S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate (PubChem CID 97337227) has the molecular formula C17H29ClN4O2 and a molecular weight of 356.90 g/mol. Its IUPAC name is tert-butyl (2R,3S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate
PubChem CID97337227
Molecular FormulaC17H29ClN4O2
Molecular Weight356.90 g/mol
Exact Mass356.20
IUPAC Nametert-butyl (2R,3S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate
SMILESCc1nn(C)c(Cl)c1CN1CCN(C(=O)OC(C)(C)C)[C@H](C)[C@@H]1C
InChIInChI=1S/C17H29ClN4O2/c1-11-14(15(18)20(7)19-11)10-21-8-9-22(13(3)12(21)2)16(23)24-17(4,5)6/h12-13H,8-10H2,1-7H3/t12-,13+/m0/s1
InChIKeyIZVZPFLRIVSZHT-QWHCGFSZSA-N
XLogP3.21
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.90
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate (CID 97337227) is tert-butyl (2R,3S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate is Cc1nn(C)c(Cl)c1CN1CCN(C(=O)OC(C)(C)C)[C@H](C)[C@@H]1C.
What is the InChIKey of tert-butyl (2R,3S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate?
The InChIKey is IZVZPFLRIVSZHT-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H29ClN4O2/c1-11-14(15(18)20(7)19-11)10-21-8-9-22(13(3)12(21)2)16(23)24-17(4,5)6/h12-13H,8-10H2,1-7H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,3S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate has a molecular weight of 356.90 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 97337227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).