3-anilino-1-[4-(cyanomethyl)-1-ethylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide

C19H24N6O3S — CID 89462217

IUPAC3-anilino-1-[4-(cyanomethyl)-1-ethylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1
InChIInChI=1S/C19H24N6O3S/c1-2-29(27,28)24-12-9-19(8-11-20,10-13-24)25-14-16(17(21)26)18(23-25)22-15-6-4-3-5-7-15/h3-7,14H,2,8-10,12-13H2,1H3,(H2,21,26)(H,22,23)
InChIKeyZLQQASUCQVPAFJ-UHFFFAOYSA-N
MW416.51 g/mol
LogP1.78
Rot. Bonds7

About 3-anilino-1-[4-(cyanomethyl)-1-ethylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide

3-anilino-1-[4-(cyanomethyl)-1-ethylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 89462217) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is 3-anilino-1-[4-(cyanomethyl)-1-ethylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[4-(cyanomethyl)-1-ethylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide
PubChem CID89462217
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name3-anilino-1-[4-(cyanomethyl)-1-ethylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1
InChIInChI=1S/C19H24N6O3S/c1-2-29(27,28)24-12-9-19(8-11-20,10-13-24)25-14-16(17(21)26)18(23-25)22-15-6-4-3-5-7-15/h3-7,14H,2,8-10,12-13H2,1H3,(H2,21,26)(H,22,23)
InChIKeyZLQQASUCQVPAFJ-UHFFFAOYSA-N
XLogP1.78
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-ethylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-ethylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide (CID 89462217) is 3-anilino-1-[4-(cyanomethyl)-1-ethylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[4-(cyanomethyl)-1-ethylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[4-(cyanomethyl)-1-ethylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide is CCS(=O)(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1.
What is the InChIKey of 3-anilino-1-[4-(cyanomethyl)-1-ethylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is ZLQQASUCQVPAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-2-29(27,28)24-12-9-19(8-11-20,10-13-24)25-14-16(17(21)26)18(23-25)22-15-6-4-3-5-7-15/h3-7,14H,2,8-10,12-13H2,1H3,(H2,21,26)(H,22,23).
What are the key properties of 3-anilino-1-[4-(cyanomethyl)-1-ethylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[4-(cyanomethyl)-1-ethylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 416.51 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[4-(cyanomethyl)-1-ethylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89462217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).