2-[4-(4-ethylpiperazin-4-ium-1-carbonyl)pyrazol-1-yl]acetate

C12H18N4O3 — CID 28850840

IUPAC2-[4-(4-ethylpiperazin-4-ium-1-carbonyl)pyrazol-1-yl]acetate
SMILESCC[NH+]1CCN(C(=O)c2cnn(CC(=O)[O-])c2)CC1
InChIInChI=1S/C12H18N4O3/c1-2-14-3-5-15(6-4-14)12(19)10-7-13-16(8-10)9-11(17)18/h7-8H,2-6,9H2,1H3,(H,17,18)
InChIKeyWNRGACUBTSCPCZ-UHFFFAOYSA-N
MW266.30 g/mol
LogP-3.01
Rot. Bonds4

About 2-[4-(4-ethylpiperazin-4-ium-1-carbonyl)pyrazol-1-yl]acetate

2-[4-(4-ethylpiperazin-4-ium-1-carbonyl)pyrazol-1-yl]acetate (PubChem CID 28850840) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[4-(4-ethylpiperazin-4-ium-1-carbonyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Name2-[4-(4-ethylpiperazin-4-ium-1-carbonyl)pyrazol-1-yl]acetate
PubChem CID28850840
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name2-[4-(4-ethylpiperazin-4-ium-1-carbonyl)pyrazol-1-yl]acetate
SMILESCC[NH+]1CCN(C(=O)c2cnn(CC(=O)[O-])c2)CC1
InChIInChI=1S/C12H18N4O3/c1-2-14-3-5-15(6-4-14)12(19)10-7-13-16(8-10)9-11(17)18/h7-8H,2-6,9H2,1H3,(H,17,18)
InChIKeyWNRGACUBTSCPCZ-UHFFFAOYSA-N
XLogP-3.01
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-3.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid
CID 19622019
(1-ethylpyrazol-4-yl)-piperazin-1-ylmethanone
CID 83883921
(4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9041784
4-[[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile
CID 9317550
1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid
CID 121200111
[(3S)-3-aminopyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone
CID 119934311
(2,6-difluorophenyl)-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7285657
2-[4-[4-(1-aminoethyl)piperidine-1-carbonyl]pyrazol-1-yl]-N-cyclohexylacetamide
CID 119519390
[4-[6-(4-ethylpiperazin-4-ium-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 7292522
(4-methylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 60667533
(4-ethylpiperazin-4-ium-1-yl)-thiophen-2-ylmethanone
CID 6965529
1-(2-methylidenebutyl)pyrazole-4-carboxylic acid
CID 66045018

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylpiperazin-4-ium-1-carbonyl)pyrazol-1-yl]acetate?
The IUPAC name of 2-[4-(4-ethylpiperazin-4-ium-1-carbonyl)pyrazol-1-yl]acetate (CID 28850840) is 2-[4-(4-ethylpiperazin-4-ium-1-carbonyl)pyrazol-1-yl]acetate.
What is the SMILES notation for 2-[4-(4-ethylpiperazin-4-ium-1-carbonyl)pyrazol-1-yl]acetate?
The canonical SMILES for 2-[4-(4-ethylpiperazin-4-ium-1-carbonyl)pyrazol-1-yl]acetate is CC[NH+]1CCN(C(=O)c2cnn(CC(=O)[O-])c2)CC1.
What is the InChIKey of 2-[4-(4-ethylpiperazin-4-ium-1-carbonyl)pyrazol-1-yl]acetate?
The InChIKey is WNRGACUBTSCPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-2-14-3-5-15(6-4-14)12(19)10-7-13-16(8-10)9-11(17)18/h7-8H,2-6,9H2,1H3,(H,17,18).
What are the key properties of 2-[4-(4-ethylpiperazin-4-ium-1-carbonyl)pyrazol-1-yl]acetate?
2-[4-(4-ethylpiperazin-4-ium-1-carbonyl)pyrazol-1-yl]acetate has a molecular weight of 266.30 g/mol, XLogP of -3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylpiperazin-4-ium-1-carbonyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 28850840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).