4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylic acid

C17H25N5O5S — CID 67609118

IUPAC4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)N1CCC(OCc2cnn(C3CCN(C(=O)O)CC3)c2C#N)CC1
InChIInChI=1S/C17H25N5O5S/c1-28(25,26)21-8-4-15(5-9-21)27-12-13-11-19-22(16(13)10-18)14-2-6-20(7-3-14)17(23)24/h11,14-15H,2-9,12H2,1H3,(H,23,24)
InChIKeyZDAMPSFDCKXDAW-UHFFFAOYSA-N
MW411.48 g/mol
LogP1.01
Rot. Bonds5

About 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylic acid

4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 67609118) has the molecular formula C17H25N5O5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID67609118
Molecular FormulaC17H25N5O5S
Molecular Weight411.48 g/mol
Exact Mass411.16
IUPAC Name4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)N1CCC(OCc2cnn(C3CCN(C(=O)O)CC3)c2C#N)CC1
InChIInChI=1S/C17H25N5O5S/c1-28(25,26)21-8-4-15(5-9-21)27-12-13-11-19-22(16(13)10-18)14-2-6-20(7-3-14)17(23)24/h11,14-15H,2-9,12H2,1H3,(H,23,24)
InChIKeyZDAMPSFDCKXDAW-UHFFFAOYSA-N
XLogP1.01
TPSA128.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylic acid (CID 67609118) is 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylic acid is CS(=O)(=O)N1CCC(OCc2cnn(C3CCN(C(=O)O)CC3)c2C#N)CC1.
What is the InChIKey of 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is ZDAMPSFDCKXDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O5S/c1-28(25,26)21-8-4-15(5-9-21)27-12-13-11-19-22(16(13)10-18)14-2-6-20(7-3-14)17(23)24/h11,14-15H,2-9,12H2,1H3,(H,23,24).
What are the key properties of 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 411.48 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67609118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).