but-1-yne;piperazine;1H-pyrrole

C12H21N3 — CID 174849202

IUPACbut-1-yne;piperazine;1H-pyrrole
SMILESC#CCC.C1CNCCN1.c1cc[nH]c1
InChIInChI=1S/C4H10N2.C4H5N.C4H6/c1-2-6-4-3-5-1;1-2-4-5-3-1;1-3-4-2/h5-6H,1-4H2;1-5H;1H,4H2,2H3
InChIKeyMNYRMASVEQSFMV-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.22
Rot. Bonds

About but-1-yne;piperazine;1H-pyrrole

but-1-yne;piperazine;1H-pyrrole (PubChem CID 174849202) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is but-1-yne;piperazine;1H-pyrrole.

Molecular Properties

Compound Namebut-1-yne;piperazine;1H-pyrrole
PubChem CID174849202
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Namebut-1-yne;piperazine;1H-pyrrole
SMILESC#CCC.C1CNCCN1.c1cc[nH]c1
InChIInChI=1S/C4H10N2.C4H5N.C4H6/c1-2-6-4-3-5-1;1-2-4-5-3-1;1-3-4-2/h5-6H,1-4H2;1-5H;1H,4H2,2H3
InChIKeyMNYRMASVEQSFMV-UHFFFAOYSA-N
XLogP1.22
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

piperazine;1H-pyrrole
CID 160573516
but-1-yne;hydrochloride
CID 172711742
but-1-yne;thiophene
CID 157338578
but-1-yne;ruthenium;hydrochloride
CID 160987878
aziridine;propane
CID 160500673
1-but-3-ynylpiperazine
CID 24700258
butane;but-1-yne;propane
CID 155749259
CID 174859207
CID 174859207
1-but-3-ynylpiperazine;hydrochloride
CID 171379591
piperazine-2-carbonitrile;1H-pyrrole
CID 174840576
1H-pyrrole;hydrochloride;hydrofluoride
CID 158001097
1H-pyrrole;sulfane;zinc
CID 160744760

Frequently Asked Questions

What is the IUPAC name of but-1-yne;piperazine;1H-pyrrole?
The IUPAC name of but-1-yne;piperazine;1H-pyrrole (CID 174849202) is but-1-yne;piperazine;1H-pyrrole.
What is the SMILES notation for but-1-yne;piperazine;1H-pyrrole?
The canonical SMILES for but-1-yne;piperazine;1H-pyrrole is C#CCC.C1CNCCN1.c1cc[nH]c1.
What is the InChIKey of but-1-yne;piperazine;1H-pyrrole?
The InChIKey is MNYRMASVEQSFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2.C4H5N.C4H6/c1-2-6-4-3-5-1;1-2-4-5-3-1;1-3-4-2/h5-6H,1-4H2;1-5H;1H,4H2,2H3.
What are the key properties of but-1-yne;piperazine;1H-pyrrole?
but-1-yne;piperazine;1H-pyrrole has a molecular weight of 207.32 g/mol, XLogP of 1.22, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne;piperazine;1H-pyrrole is sourced from PubChem (CID 174849202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).