2-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]acetic acid

C15H18N4O3S — CID 19622022

IUPAC2-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)N2CCN(Cc3cccs3)CC2)cn1
InChIInChI=1S/C15H18N4O3S/c20-14(21)11-19-9-12(8-16-19)15(22)18-5-3-17(4-6-18)10-13-2-1-7-23-13/h1-2,7-9H,3-6,10-11H2,(H,20,21)
InChIKeyQWQHCYLNEHRTIY-UHFFFAOYSA-N
MW334.40 g/mol
LogP0.99
Rot. Bonds5

About 2-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]acetic acid

2-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]acetic acid (PubChem CID 19622022) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]acetic acid
PubChem CID19622022
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name2-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)N2CCN(Cc3cccs3)CC2)cn1
InChIInChI=1S/C15H18N4O3S/c20-14(21)11-19-9-12(8-16-19)15(22)18-5-3-17(4-6-18)10-13-2-1-7-23-13/h1-2,7-9H,3-6,10-11H2,(H,20,21)
InChIKeyQWQHCYLNEHRTIY-UHFFFAOYSA-N
XLogP0.99
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1-propan-2-ylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 70720101
(1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 35383078
(5-hydroxy-3-pyridinyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 63859389
(1-methylpyrazol-4-yl)-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone
CID 56819060
(4-fluorophenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 60655593
[4-(pyrazol-1-ylmethyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 134036779
5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-2-carboxamide
CID 86858542
(1-benzylpyrazol-4-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226790
1-methyl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid
CID 19623779
2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid
CID 19622019
(5-methylthiophen-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 118142582
methyl 4-(thiophen-2-ylmethyl)piperazine-1-carboxylate
CID 110709201

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]acetic acid (CID 19622022) is 2-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)N2CCN(Cc3cccs3)CC2)cn1.
What is the InChIKey of 2-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]acetic acid?
The InChIKey is QWQHCYLNEHRTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c20-14(21)11-19-9-12(8-16-19)15(22)18-5-3-17(4-6-18)10-13-2-1-7-23-13/h1-2,7-9H,3-6,10-11H2,(H,20,21).
What are the key properties of 2-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]acetic acid?
2-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]acetic acid has a molecular weight of 334.40 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19622022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).