2-(4-pyrazol-1-ylphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid

C20H22N4O2S — CID 72855293

IUPAC2-(4-pyrazol-1-ylphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid
SMILESO=C(O)C(c1ccc(-n2cccn2)cc1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C20H22N4O2S/c25-20(26)19(17-2-4-18(5-3-17)24-8-1-7-21-24)23-11-9-22(10-12-23)14-16-6-13-27-15-16/h1-8,13,15,19H,9-12,14H2,(H,25,26)
InChIKeyYLSORUQZQXGYOS-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.88
Rot. Bonds6

About 2-(4-pyrazol-1-ylphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid

2-(4-pyrazol-1-ylphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid (PubChem CID 72855293) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-(4-pyrazol-1-ylphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(4-pyrazol-1-ylphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid
PubChem CID72855293
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name2-(4-pyrazol-1-ylphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid
SMILESO=C(O)C(c1ccc(-n2cccn2)cc1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C20H22N4O2S/c25-20(26)19(17-2-4-18(5-3-17)24-8-1-7-21-24)23-11-9-22(10-12-23)14-16-6-13-27-15-16/h1-8,13,15,19H,9-12,14H2,(H,25,26)
InChIKeyYLSORUQZQXGYOS-UHFFFAOYSA-N
XLogP2.88
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-morpholin-4-yl-2-phenyl-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 30955979
(2R)-2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97210143
N-methyl-4-pyrazol-1-yl-N-(thiophen-3-ylmethyl)benzamide
CID 18117310
4-[(4-pyrazol-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 2738459
2-[1-[(4-pyrazol-1-ylphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116683944
2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylacetic acid
CID 72919090
(4-pyrrol-1-ylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 24517457
4-amino-4-(4-pyrazol-1-ylphenyl)butanoic acid
CID 117365098
2,2,3,3-tetrafluoro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 103732222
N-(pyridin-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 53499414
1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone
CID 127417304
1-(thiophen-3-ylmethyl)azetidine
CID 131087701

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrazol-1-ylphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-(4-pyrazol-1-ylphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid (CID 72855293) is 2-(4-pyrazol-1-ylphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-(4-pyrazol-1-ylphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-(4-pyrazol-1-ylphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid is O=C(O)C(c1ccc(-n2cccn2)cc1)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 2-(4-pyrazol-1-ylphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid?
The InChIKey is YLSORUQZQXGYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c25-20(26)19(17-2-4-18(5-3-17)24-8-1-7-21-24)23-11-9-22(10-12-23)14-16-6-13-27-15-16/h1-8,13,15,19H,9-12,14H2,(H,25,26).
What are the key properties of 2-(4-pyrazol-1-ylphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid?
2-(4-pyrazol-1-ylphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid has a molecular weight of 382.49 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrazol-1-ylphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 72855293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).