2-[2-[4-(1-ethylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid

C20H25N3O3S — CID 120549869

IUPAC2-[2-[4-(1-ethylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
SMILESCCn1cc(C2CCN(C(=O)c3ccccc3SC(C)C(=O)O)CC2)cn1
InChIInChI=1S/C20H25N3O3S/c1-3-23-13-16(12-21-23)15-8-10-22(11-9-15)19(24)17-6-4-5-7-18(17)27-14(2)20(25)26/h4-7,12-15H,3,8-11H2,1-2H3,(H,25,26)
InChIKeyAUOBPOKJTJJKNC-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.49
Rot. Bonds6

About 2-[2-[4-(1-ethylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid

2-[2-[4-(1-ethylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid (PubChem CID 120549869) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-[2-[4-(1-ethylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[4-(1-ethylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
PubChem CID120549869
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name2-[2-[4-(1-ethylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
SMILESCCn1cc(C2CCN(C(=O)c3ccccc3SC(C)C(=O)O)CC2)cn1
InChIInChI=1S/C20H25N3O3S/c1-3-23-13-16(12-21-23)15-8-10-22(11-9-15)19(24)17-6-4-5-7-18(17)27-14(2)20(25)26/h4-7,12-15H,3,8-11H2,1-2H3,(H,25,26)
InChIKeyAUOBPOKJTJJKNC-UHFFFAOYSA-N
XLogP3.49
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119180053
2-[2-[4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119184330
2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119185429
2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179243
[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone
CID 122138150
2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119184820
2-[2-(3-ethyl-3-methylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 120692028
(2R)-2-[2-[4-(2-ethoxyphenoxy)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 97233707
2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 120549987
[4-(dimethylamino)-3-pyridinyl]-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]methanone
CID 126785476
2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179186
2-[2-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]ethyl]benzoic acid
CID 136550388

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1-ethylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[4-(1-ethylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid (CID 120549869) is 2-[2-[4-(1-ethylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[4-(1-ethylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[4-(1-ethylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid is CCn1cc(C2CCN(C(=O)c3ccccc3SC(C)C(=O)O)CC2)cn1.
What is the InChIKey of 2-[2-[4-(1-ethylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid?
The InChIKey is AUOBPOKJTJJKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-3-23-13-16(12-21-23)15-8-10-22(11-9-15)19(24)17-6-4-5-7-18(17)27-14(2)20(25)26/h4-7,12-15H,3,8-11H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-[4-(1-ethylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid?
2-[2-[4-(1-ethylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid has a molecular weight of 387.51 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1-ethylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 120549869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).