methyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C20H24N6O5S — CID 90331632

IUPACmethyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cc3)n2)CC1
InChIInChI=1S/C20H24N6O5S/c1-31-19(28)25-11-8-20(7-10-21,9-12-25)26-13-16(17(22)27)18(24-26)23-14-3-5-15(6-4-14)32(2,29)30/h3-6,13H,7-9,11-12H2,1-2H3,(H2,22,27)(H,23,24)
InChIKeyQCIYMOLHBREHPR-UHFFFAOYSA-N
MW460.52 g/mol
LogP1.60
Rot. Bonds6

About methyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

methyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 90331632) has the molecular formula C20H24N6O5S and a molecular weight of 460.52 g/mol. Its IUPAC name is methyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID90331632
Molecular FormulaC20H24N6O5S
Molecular Weight460.52 g/mol
Exact Mass460.15
IUPAC Namemethyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cc3)n2)CC1
InChIInChI=1S/C20H24N6O5S/c1-31-19(28)25-11-8-20(7-10-21,9-12-25)26-13-16(17(22)27)18(24-26)23-14-3-5-15(6-4-14)32(2,29)30/h3-6,13H,7-9,11-12H2,1-2H3,(H2,22,27)(H,23,24)
InChIKeyQCIYMOLHBREHPR-UHFFFAOYSA-N
XLogP1.60
TPSA160.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of methyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 90331632) is methyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is COC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cc3)n2)CC1.
What is the InChIKey of methyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is QCIYMOLHBREHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O5S/c1-31-19(28)25-11-8-20(7-10-21,9-12-25)26-13-16(17(22)27)18(24-26)23-14-3-5-15(6-4-14)32(2,29)30/h3-6,13H,7-9,11-12H2,1-2H3,(H2,22,27)(H,23,24).
What are the key properties of methyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
methyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 460.52 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 90331632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).