4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid

C19H22N6O5S — CID 90331749

IUPAC4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)O)CC3)cc2C(N)=O)cc1
InChIInChI=1S/C19H22N6O5S/c1-31(29,30)14-4-2-13(3-5-14)22-17-15(16(21)26)12-25(23-17)19(6-9-20)7-10-24(11-8-19)18(27)28/h2-5,12H,6-8,10-11H2,1H3,(H2,21,26)(H,22,23)(H,27,28)
InChIKeyDHPVBHCQLWXFBI-UHFFFAOYSA-N
MW446.49 g/mol
LogP1.51
Rot. Bonds6

About 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid

4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid (PubChem CID 90331749) has the molecular formula C19H22N6O5S and a molecular weight of 446.49 g/mol. Its IUPAC name is 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
PubChem CID90331749
Molecular FormulaC19H22N6O5S
Molecular Weight446.49 g/mol
Exact Mass446.14
IUPAC Name4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)O)CC3)cc2C(N)=O)cc1
InChIInChI=1S/C19H22N6O5S/c1-31(29,30)14-4-2-13(3-5-14)22-17-15(16(21)26)12-25(23-17)19(6-9-20)7-10-24(11-8-19)18(27)28/h2-5,12H,6-8,10-11H2,1H3,(H2,21,26)(H,22,23)(H,27,28)
InChIKeyDHPVBHCQLWXFBI-UHFFFAOYSA-N
XLogP1.51
TPSA171.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid (CID 90331749) is 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid is CS(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)O)CC3)cc2C(N)=O)cc1.
What is the InChIKey of 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid?
The InChIKey is DHPVBHCQLWXFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O5S/c1-31(29,30)14-4-2-13(3-5-14)22-17-15(16(21)26)12-25(23-17)19(6-9-20)7-10-24(11-8-19)18(27)28/h2-5,12H,6-8,10-11H2,1H3,(H2,21,26)(H,22,23)(H,27,28).
What are the key properties of 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid?
4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid has a molecular weight of 446.49 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 90331749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).