ethyl 4-(2-pyrazol-1-ylbutanoyl)piperazine-1-carboxylate

C14H22N4O3 — CID 72939762

IUPACethyl 4-(2-pyrazol-1-ylbutanoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(CC)n2cccn2)CC1
InChIInChI=1S/C14H22N4O3/c1-3-12(18-7-5-6-15-18)13(19)16-8-10-17(11-9-16)14(20)21-4-2/h5-7,12H,3-4,8-11H2,1-2H3
InChIKeyRADNPJUBXCSQLY-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.13
Rot. Bonds4

About ethyl 4-(2-pyrazol-1-ylbutanoyl)piperazine-1-carboxylate

ethyl 4-(2-pyrazol-1-ylbutanoyl)piperazine-1-carboxylate (PubChem CID 72939762) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is ethyl 4-(2-pyrazol-1-ylbutanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-pyrazol-1-ylbutanoyl)piperazine-1-carboxylate
PubChem CID72939762
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Nameethyl 4-(2-pyrazol-1-ylbutanoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(CC)n2cccn2)CC1
InChIInChI=1S/C14H22N4O3/c1-3-12(18-7-5-6-15-18)13(19)16-8-10-17(11-9-16)14(20)21-4-2/h5-7,12H,3-4,8-11H2,1-2H3
InChIKeyRADNPJUBXCSQLY-UHFFFAOYSA-N
XLogP1.13
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US10030012, Example 81
CID 78318447
US10030012, Example 82
CID 78318448
US10030012, Example 4
CID 78318736
1-(2,6-Dimethylmorpholin-4-yl)-2-pyrazol-1-ylethanone
CID 51074299
N-(1-ethylpiperidin-4-yl)-2-(1-pyrazol-1-ylpropan-2-ylamino)acetamide
CID 53556864
2-Methyl-6-(3-pyrazol-1-ylpiperidine-1-carbonyl)-4,5-dihydropyridazin-3-one
CID 53557445
2-[Cyclopropyl(methyl)amino]-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 56780164
1-[2-[2-(Pyrazol-1-ylmethyl)piperidin-1-yl]ethyl]pyrrolidin-2-one
CID 56780341
Tert-butyl 4-(3-pyrazol-1-ylpropanoyl)piperazine-1-carboxylate
CID 56810681
isopropyl 2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinecarboxylate
CID 56888488
1-(3-ethoxypropanoyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
CID 70746805
1-(4-Propanoylpiperazin-1-yl)-3-pyrazol-1-ylpropan-1-one
CID 71934218

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-pyrazol-1-ylbutanoyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-pyrazol-1-ylbutanoyl)piperazine-1-carboxylate (CID 72939762) is ethyl 4-(2-pyrazol-1-ylbutanoyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-pyrazol-1-ylbutanoyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-pyrazol-1-ylbutanoyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(CC)n2cccn2)CC1.
What is the InChIKey of ethyl 4-(2-pyrazol-1-ylbutanoyl)piperazine-1-carboxylate?
The InChIKey is RADNPJUBXCSQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-3-12(18-7-5-6-15-18)13(19)16-8-10-17(11-9-16)14(20)21-4-2/h5-7,12H,3-4,8-11H2,1-2H3.
What are the key properties of ethyl 4-(2-pyrazol-1-ylbutanoyl)piperazine-1-carboxylate?
ethyl 4-(2-pyrazol-1-ylbutanoyl)piperazine-1-carboxylate has a molecular weight of 294.36 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-pyrazol-1-ylbutanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 72939762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).