1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide

C21H23N7O4S — CID 89473685

IUPAC1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)CC#N)CC3)cc2C(N)=O)cc1
InChIInChI=1S/C21H23N7O4S/c1-33(31,32)16-4-2-15(3-5-16)25-20-17(19(24)30)14-28(26-20)21(7-11-23)8-12-27(13-9-21)18(29)6-10-22/h2-5,14H,6-9,12-13H2,1H3,(H2,24,30)(H,25,26)
InChIKeyDLPHWWDGIAPTBF-UHFFFAOYSA-N
MW469.53 g/mol
LogP1.27
Rot. Bonds7

About 1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide

1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide (PubChem CID 89473685) has the molecular formula C21H23N7O4S and a molecular weight of 469.53 g/mol. Its IUPAC name is 1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
PubChem CID89473685
Molecular FormulaC21H23N7O4S
Molecular Weight469.53 g/mol
Exact Mass469.15
IUPAC Name1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)CC#N)CC3)cc2C(N)=O)cc1
InChIInChI=1S/C21H23N7O4S/c1-33(31,32)16-4-2-15(3-5-16)25-20-17(19(24)30)14-28(26-20)21(7-11-23)8-12-27(13-9-21)18(29)6-10-22/h2-5,14H,6-9,12-13H2,1H3,(H2,24,30)(H,25,26)
InChIKeyDLPHWWDGIAPTBF-UHFFFAOYSA-N
XLogP1.27
TPSA174.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-Butyl 4-(4-carbamoyl-3-{[4-(methylsulfonyl)phenyl]amino}-1H-pyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 71534822
tert-Butyl 4-[4-carbamoyl-3-(phenylamino)-1H-pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536247
Tert-butyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536250
Tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate
CID 71536505
Tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)pyrrolidine-1-carboxylate
CID 71536783
Methyl 4-(4-carbamoyl-3-(4-(trifluoromethylsulfonyl)phenylamino)-1H-pyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 86729404
1-[4-(Cyanomethyl)-1-(cyclopropylcarbonyl)piperidin-4-yl]-3-(phenylamino)-1H-pyrazole-4-carboxamide
CID 86729415
1-(4-(Cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl)-3-(4-fluorophenylamino)-1H-pyrazole-4-carboxamide
CID 86729417
3-Anilino-1-[4-(cyanomethyl)-1-cyclopropylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide
CID 89462082
3-Anilino-1-[4-(cyanomethyl)-1-ethylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide
CID 89462217
1-[1-(Cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89462235
3-Anilino-1-[1-(benzenesulfonyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462239

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide (CID 89473685) is 1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide is CS(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)CC#N)CC3)cc2C(N)=O)cc1.
What is the InChIKey of 1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide?
The InChIKey is DLPHWWDGIAPTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O4S/c1-33(31,32)16-4-2-15(3-5-16)25-20-17(19(24)30)14-28(26-20)21(7-11-23)8-12-27(13-9-21)18(29)6-10-22/h2-5,14H,6-9,12-13H2,1H3,(H2,24,30)(H,25,26).
What are the key properties of 1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide?
1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide has a molecular weight of 469.53 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 89473685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).