2-cyano-3,3-bis(methylsulfanyl)prop-2-enoic acid;3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-amine;(E)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methylsulfanylprop-2-enenitrile;ethanol;(5-methyl-2-pyridinyl)methanamine;3-piperazin-1-ylthiolane 1,1-dioxide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydrochloride

C59H88ClN17O11S6 — CID 162232207

IUPAC2-cyano-3,3-bis(methylsulfanyl)prop-2-enoic acid;3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-amine;(E)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methylsulfanylprop-2-enenitrile;ethanol;(5-methyl-2-pyridinyl)methanamine;3-piperazin-1-ylthiolane 1,1-dioxide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydrochloride
SMILESCCO.CS/C(=C/C#N)N1CCN(C2CCS(=O)(=O)C2)CC1.CSC(SC)=C(C#N)C(=O)O.Cc1ccc(-n2nc(N3CCN(C4CCS(=O)(=O)C4)CC3)cc2N)nc1.Cc1ccc(CN)nc1.Cl.O=C(O)c1cnn2cccnc12.O=S1(=O)CCC(N2CCNCC2)C1
InChIInChI=1S/C17H24N6O2S.C12H19N3O2S2.C8H16N2O2S.C7H5N3O2.C7H10N2.C6H7NO2S2.C2H6O.ClH/c1-13-2-3-16(19-11-13)23-15(18)10-17(20-23)22-7-5-21(6-8-22)14-4-9-26(24,25)12-14;1-18-12(2-4-13)15-7-5-14(6-8-15)11-3-9-19(16,17)10-11;11-13(12)6-1-8(7-13)10-4-2-9-3-5-10;11-7(12)5-4-9-10-3-1-2-8-6(5)10;1-6-2-3-7(4-8)9-5-6;1-10-6(11-2)4(3-7)5(8)9;1-2-3;/h2-3,10-11,14H,4-9,12,18H2,1H3;2,11H,3,5-10H2,1H3;8-9H,1-7H2;1-4H,(H,11,12);2-3,5H,4,8H2,1H3;1-2H3,(H,8,9);3H,2H2,1H3;1H/b;12-2+;;;;;;
InChIKeyFNEPCMWTFVDWSJ-LTHPJLSGSA-N
MW1439.32 g/mol
LogP3.29
Rot. Bonds12

About 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoic acid;3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-amine;(E)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methylsulfanylprop-2-enenitrile;ethanol;(5-methyl-2-pyridinyl)methanamine;3-piperazin-1-ylthiolane 1,1-dioxide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydrochloride

2-cyano-3,3-bis(methylsulfanyl)prop-2-enoic acid;3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-amine;(E)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methylsulfanylprop-2-enenitrile;ethanol;(5-methyl-2-pyridinyl)methanamine;3-piperazin-1-ylthiolane 1,1-dioxide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydrochloride (PubChem CID 162232207) has the molecular formula C59H88ClN17O11S6 and a molecular weight of 1439.32 g/mol. Its IUPAC name is 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoic acid;3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-amine;(E)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methylsulfanylprop-2-enenitrile;ethanol;(5-methyl-2-pyridinyl)methanamine;3-piperazin-1-ylthiolane 1,1-dioxide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-cyano-3,3-bis(methylsulfanyl)prop-2-enoic acid;3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-amine;(E)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methylsulfanylprop-2-enenitrile;ethanol;(5-methyl-2-pyridinyl)methanamine;3-piperazin-1-ylthiolane 1,1-dioxide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydrochloride
PubChem CID162232207
Molecular FormulaC59H88ClN17O11S6
Molecular Weight1439.32 g/mol
Exact Mass1437.49
IUPAC Name2-cyano-3,3-bis(methylsulfanyl)prop-2-enoic acid;3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-amine;(E)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methylsulfanylprop-2-enenitrile;ethanol;(5-methyl-2-pyridinyl)methanamine;3-piperazin-1-ylthiolane 1,1-dioxide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydrochloride
SMILESCCO.CS/C(=C/C#N)N1CCN(C2CCS(=O)(=O)C2)CC1.CSC(SC)=C(C#N)C(=O)O.Cc1ccc(-n2nc(N3CCN(C4CCS(=O)(=O)C4)CC3)cc2N)nc1.Cc1ccc(CN)nc1.Cl.O=C(O)c1cnn2cccnc12.O=S1(=O)CCC(N2CCNCC2)C1
InChIInChI=1S/C17H24N6O2S.C12H19N3O2S2.C8H16N2O2S.C7H5N3O2.C7H10N2.C6H7NO2S2.C2H6O.ClH/c1-13-2-3-16(19-11-13)23-15(18)10-17(20-23)22-7-5-21(6-8-22)14-4-9-26(24,25)12-14;1-18-12(2-4-13)15-7-5-14(6-8-15)11-3-9-19(16,17)10-11;11-13(12)6-1-8(7-13)10-4-2-9-3-5-10;11-7(12)5-4-9-10-3-1-2-8-6(5)10;1-6-2-3-7(4-8)9-5-6;1-10-6(11-2)4(3-7)5(8)9;1-2-3;/h2-3,10-11,14H,4-9,12,18H2,1H3;2,11H,3,5-10H2,1H3;8-9H,1-7H2;1-4H,(H,11,12);2-3,5H,4,8H2,1H3;1-2H3,(H,8,9);3H,2H2,1H3;1H/b;12-2+;;;;;;
InChIKeyFNEPCMWTFVDWSJ-LTHPJLSGSA-N
XLogP3.29
TPSA398.89 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001439.32
LogP ≤ 53.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoic acid;3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-amine;(E)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methylsulfanylprop-2-enenitrile;ethanol;(5-methyl-2-pyridinyl)methanamine;3-piperazin-1-ylthiolane 1,1-dioxide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoic acid;3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-amine;(E)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methylsulfanylprop-2-enenitrile;ethanol;(5-methyl-2-pyridinyl)methanamine;3-piperazin-1-ylthiolane 1,1-dioxide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydrochloride (CID 162232207) is 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoic acid;3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-amine;(E)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methylsulfanylprop-2-enenitrile;ethanol;(5-methyl-2-pyridinyl)methanamine;3-piperazin-1-ylthiolane 1,1-dioxide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoic acid;3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-amine;(E)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methylsulfanylprop-2-enenitrile;ethanol;(5-methyl-2-pyridinyl)methanamine;3-piperazin-1-ylthiolane 1,1-dioxide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoic acid;3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-amine;(E)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methylsulfanylprop-2-enenitrile;ethanol;(5-methyl-2-pyridinyl)methanamine;3-piperazin-1-ylthiolane 1,1-dioxide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydrochloride is CCO.CS/C(=C/C#N)N1CCN(C2CCS(=O)(=O)C2)CC1.CSC(SC)=C(C#N)C(=O)O.Cc1ccc(-n2nc(N3CCN(C4CCS(=O)(=O)C4)CC3)cc2N)nc1.Cc1ccc(CN)nc1.Cl.O=C(O)c1cnn2cccnc12.O=S1(=O)CCC(N2CCNCC2)C1.
What is the InChIKey of 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoic acid;3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-amine;(E)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methylsulfanylprop-2-enenitrile;ethanol;(5-methyl-2-pyridinyl)methanamine;3-piperazin-1-ylthiolane 1,1-dioxide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydrochloride?
The InChIKey is FNEPCMWTFVDWSJ-LTHPJLSGSA-N. The full InChI is InChI=1S/C17H24N6O2S.C12H19N3O2S2.C8H16N2O2S.C7H5N3O2.C7H10N2.C6H7NO2S2.C2H6O.ClH/c1-13-2-3-16(19-11-13)23-15(18)10-17(20-23)22-7-5-21(6-8-22)14-4-9-26(24,25)12-14;1-18-12(2-4-13)15-7-5-14(6-8-15)11-3-9-19(16,17)10-11;11-13(12)6-1-8(7-13)10-4-2-9-3-5-10;11-7(12)5-4-9-10-3-1-2-8-6(5)10;1-6-2-3-7(4-8)9-5-6;1-10-6(11-2)4(3-7)5(8)9;1-2-3;/h2-3,10-11,14H,4-9,12,18H2,1H3;2,11H,3,5-10H2,1H3;8-9H,1-7H2;1-4H,(H,11,12);2-3,5H,4,8H2,1H3;1-2H3,(H,8,9);3H,2H2,1H3;1H/b;12-2+;;;;;;.
What are the key properties of 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoic acid;3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-amine;(E)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methylsulfanylprop-2-enenitrile;ethanol;(5-methyl-2-pyridinyl)methanamine;3-piperazin-1-ylthiolane 1,1-dioxide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydrochloride?
2-cyano-3,3-bis(methylsulfanyl)prop-2-enoic acid;3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-amine;(E)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methylsulfanylprop-2-enenitrile;ethanol;(5-methyl-2-pyridinyl)methanamine;3-piperazin-1-ylthiolane 1,1-dioxide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydrochloride has a molecular weight of 1439.32 g/mol, XLogP of 3.29, 12 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoic acid;3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-amine;(E)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methylsulfanylprop-2-enenitrile;ethanol;(5-methyl-2-pyridinyl)methanamine;3-piperazin-1-ylthiolane 1,1-dioxide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 162232207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).