tert-butyl 4-[(1-ethylpyrazol-4-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate

C17H30N4O2 — CID 75451803

IUPACtert-butyl 4-[(1-ethylpyrazol-4-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCCn1cc(CN2CC(C)N(C(=O)OC(C)(C)C)CC2C)cn1
InChIInChI=1S/C17H30N4O2/c1-7-20-12-15(8-18-20)11-19-9-14(3)21(10-13(19)2)16(22)23-17(4,5)6/h8,12-14H,7,9-11H2,1-6H3
InChIKeyJSUGSSYEUVVKMS-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.73
Rot. Bonds3

About tert-butyl 4-[(1-ethylpyrazol-4-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl 4-[(1-ethylpyrazol-4-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 75451803) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl 4-[(1-ethylpyrazol-4-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1-ethylpyrazol-4-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID75451803
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Nametert-butyl 4-[(1-ethylpyrazol-4-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCCn1cc(CN2CC(C)N(C(=O)OC(C)(C)C)CC2C)cn1
InChIInChI=1S/C17H30N4O2/c1-7-20-12-15(8-18-20)11-19-9-14(3)21(10-13(19)2)16(22)23-17(4,5)6/h8,12-14H,7,9-11H2,1-6H3
InChIKeyJSUGSSYEUVVKMS-UHFFFAOYSA-N
XLogP2.73
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylate
CID 115537639
tert-butyl (2R,5S)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 70153172
tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154
tert-butyl (2S,3S)-2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxylate
CID 97337224
tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate
CID 86724020
tert-butyl (2R,5S)-4-[(4-carbamoylthiophen-2-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 98857536
tert-butyl (2S)-4-(3-chloropropyl)-2,5-dimethylpiperazine-1-carboxylate
CID 89173836
tert-butyl 1-ethylpyrazole-4-carboxylate
CID 175447582
tert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
CID 159208341
ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929
methyl (2R,3R)-1-[(1-ethylpyrazol-4-yl)methyl]-3-hydroxypiperidine-2-carboxylate
CID 129399693
tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
CID 86683704

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-ethylpyrazol-4-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1-ethylpyrazol-4-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate (CID 75451803) is tert-butyl 4-[(1-ethylpyrazol-4-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1-ethylpyrazol-4-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1-ethylpyrazol-4-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate is CCn1cc(CN2CC(C)N(C(=O)OC(C)(C)C)CC2C)cn1.
What is the InChIKey of tert-butyl 4-[(1-ethylpyrazol-4-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is JSUGSSYEUVVKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-7-20-12-15(8-18-20)11-19-9-14(3)21(10-13(19)2)16(22)23-17(4,5)6/h8,12-14H,7,9-11H2,1-6H3.
What are the key properties of tert-butyl 4-[(1-ethylpyrazol-4-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl 4-[(1-ethylpyrazol-4-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-ethylpyrazol-4-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 75451803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).