4-[3-(furan-2-yl)pyrazol-1-yl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid

C18H19N3O3S — CID 70726800

IUPAC4-[3-(furan-2-yl)pyrazol-1-yl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(n2ccc(-c3ccco3)n2)CCN(Cc2cccs2)CC1
InChIInChI=1S/C18H19N3O3S/c22-17(23)18(21-8-5-15(19-21)16-4-1-11-24-16)6-9-20(10-7-18)13-14-3-2-12-25-14/h1-5,8,11-12H,6-7,9-10,13H2,(H,22,23)
InChIKeySSMJAYRIWPOBNK-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.28
Rot. Bonds5

About 4-[3-(furan-2-yl)pyrazol-1-yl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid

4-[3-(furan-2-yl)pyrazol-1-yl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid (PubChem CID 70726800) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 4-[3-(furan-2-yl)pyrazol-1-yl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(furan-2-yl)pyrazol-1-yl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid
PubChem CID70726800
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name4-[3-(furan-2-yl)pyrazol-1-yl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(n2ccc(-c3ccco3)n2)CCN(Cc2cccs2)CC1
InChIInChI=1S/C18H19N3O3S/c22-17(23)18(21-8-5-15(19-21)16-4-1-11-24-16)6-9-20(10-7-18)13-14-3-2-12-25-14/h1-5,8,11-12H,6-7,9-10,13H2,(H,22,23)
InChIKeySSMJAYRIWPOBNK-UHFFFAOYSA-N
XLogP3.28
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(furan-2-yl)pyrazol-1-yl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine-4-carboxylic acid
CID 56897994
4-[3-(furan-2-yl)pyrazol-1-yl]-1-[(3R)-oxolane-3-carbonyl]piperidine-4-carboxylic acid
CID 95874973
1-[(2S)-1,4-dioxane-2-carbonyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid
CID 95866570
3,9-bis(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370579
azetidin-1-yl-[4-pyrazol-1-yl-1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;formic acid
CID 155879962
3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 43397030
[4-methyl-1-(thiophen-2-ylmethyl)piperidin-4-yl]methanol
CID 104695288
1-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710730
1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155852550
1-(thiophen-2-ylmethyl)piperidin-4-one
CID 18001837
N-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126464637
1-methyl-4-pyridin-4-yl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155843077

Frequently Asked Questions

What is the IUPAC name of 4-[3-(furan-2-yl)pyrazol-1-yl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-[3-(furan-2-yl)pyrazol-1-yl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid (CID 70726800) is 4-[3-(furan-2-yl)pyrazol-1-yl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[3-(furan-2-yl)pyrazol-1-yl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-[3-(furan-2-yl)pyrazol-1-yl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid is O=C(O)C1(n2ccc(-c3ccco3)n2)CCN(Cc2cccs2)CC1.
What is the InChIKey of 4-[3-(furan-2-yl)pyrazol-1-yl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid?
The InChIKey is SSMJAYRIWPOBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c22-17(23)18(21-8-5-15(19-21)16-4-1-11-24-16)6-9-20(10-7-18)13-14-3-2-12-25-14/h1-5,8,11-12H,6-7,9-10,13H2,(H,22,23).
What are the key properties of 4-[3-(furan-2-yl)pyrazol-1-yl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid?
4-[3-(furan-2-yl)pyrazol-1-yl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid has a molecular weight of 357.44 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(furan-2-yl)pyrazol-1-yl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 70726800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).