benzyl (3R)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine-1-carboxylate

C19H26N4O2 — CID 91537627

IUPACbenzyl (3R)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine-1-carboxylate
SMILESCc1cc(C)n(CC[C@@H]2CN(C(=O)OCc3ccccc3)CCN2)n1
InChIInChI=1S/C19H26N4O2/c1-15-12-16(2)23(21-15)10-8-18-13-22(11-9-20-18)19(24)25-14-17-6-4-3-5-7-17/h3-7,12,18,20H,8-11,13-14H2,1-2H3/t18-/m1/s1
InChIKeyHIXWQFNBUZZGKB-GOSISDBHSA-N
MW342.44 g/mol
LogP2.50
Rot. Bonds5

About benzyl (3R)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine-1-carboxylate

benzyl (3R)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine-1-carboxylate (PubChem CID 91537627) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is benzyl (3R)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine-1-carboxylate
PubChem CID91537627
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Namebenzyl (3R)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine-1-carboxylate
SMILESCc1cc(C)n(CC[C@@H]2CN(C(=O)OCc3ccccc3)CCN2)n1
InChIInChI=1S/C19H26N4O2/c1-15-12-16(2)23(21-15)10-8-18-13-22(11-9-20-18)19(24)25-14-17-6-4-3-5-7-17/h3-7,12,18,20H,8-11,13-14H2,1-2H3/t18-/m1/s1
InChIKeyHIXWQFNBUZZGKB-GOSISDBHSA-N
XLogP2.50
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (3R)-3-[2-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)ethyl]piperazine-1-carboxylate
CID 91470476
benzyl 3-benzylpiperazine-1-carboxylate;hydrochloride
CID 75088473
benzyl (3R)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072616
benzyl (3R)-3-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1-carboxylate;hydrochloride
CID 140537885
benzyl (3R)-3-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]piperazine-1-carboxylate
CID 90878457
benzyl 3-(cyclopropyloxymethyl)piperazine-1-carboxylate
CID 175550665
benzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate
CID 91254169
benzyl (3R)-3-propan-2-ylpiperazine-1-carboxylate
CID 45072623
benzyl (3R)-3-[2-[(6-methoxycarbonyl-3-pyridinyl)oxy]ethyl]piperazine-1-carboxylate
CID 91394380
1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride
CID 45072570
1-O-benzyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate;hydrochloride
CID 45072569
benzyl (3R)-3-[2-(2-cyanoanilino)ethyl]piperazine-1-carboxylate
CID 91596290

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine-1-carboxylate (CID 91537627) is benzyl (3R)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine-1-carboxylate is Cc1cc(C)n(CC[C@@H]2CN(C(=O)OCc3ccccc3)CCN2)n1.
What is the InChIKey of benzyl (3R)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is HIXWQFNBUZZGKB-GOSISDBHSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-15-12-16(2)23(21-15)10-8-18-13-22(11-9-20-18)19(24)25-14-17-6-4-3-5-7-17/h3-7,12,18,20H,8-11,13-14H2,1-2H3/t18-/m1/s1.
What are the key properties of benzyl (3R)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine-1-carboxylate?
benzyl (3R)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 91537627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).