4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylic acid

C14H21N3O2S — CID 122424369

IUPAC4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylic acid
SMILESCn1nc(C2CC2)cc1SCC1CCN(C(=O)O)CC1
InChIInChI=1S/C14H21N3O2S/c1-16-13(8-12(15-16)11-2-3-11)20-9-10-4-6-17(7-5-10)14(18)19/h8,10-11H,2-7,9H2,1H3,(H,18,19)
InChIKeyIIGCXWUHSVKLFQ-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.78
Rot. Bonds4

About 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylic acid

4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylic acid (PubChem CID 122424369) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylic acid
PubChem CID122424369
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylic acid
SMILESCn1nc(C2CC2)cc1SCC1CCN(C(=O)O)CC1
InChIInChI=1S/C14H21N3O2S/c1-16-13(8-12(15-16)11-2-3-11)20-9-10-4-6-17(7-5-10)14(18)19/h8,10-11H,2-7,9H2,1H3,(H,18,19)
InChIKeyIIGCXWUHSVKLFQ-UHFFFAOYSA-N
XLogP2.78
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylic acid (CID 122424369) is 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylic acid is Cn1nc(C2CC2)cc1SCC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylic acid?
The InChIKey is IIGCXWUHSVKLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-16-13(8-12(15-16)11-2-3-11)20-9-10-4-6-17(7-5-10)14(18)19/h8,10-11H,2-7,9H2,1H3,(H,18,19).
What are the key properties of 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylic acid?
4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylic acid has a molecular weight of 295.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 122424369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).