sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride

C59H64Cl6F3N12NaO10S2 — CID 158250792

IUPACsodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride
SMILESCCC[C@H](N)c1ccnc(S(C)(=O)=O)c1.CCC[C@H](NC(=O)N1CCc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.Cl.ClCCl.Fc1ccc(-n2ncc3c2CCC3)cc1.O=C(Cl)Cl.O=C(Cl)N1CCc2c1cnn2-c1ccc(F)cc1.O=CO[O-].[Na+]
InChIInChI=1S/C22H24FN5O3S.C12H9ClFN3O.C12H11FN2.C10H16N2O2S.CCl2O.CH2Cl2.CH2O3.ClH.Na/c1-3-4-18(15-9-11-24-21(13-15)32(2,30)31)26-22(29)27-12-10-19-20(27)14-25-28(19)17-7-5-16(23)6-8-17;13-12(18)16-6-5-10-11(16)7-15-17(10)9-3-1-8(14)2-4-9;13-10-4-6-11(7-5-10)15-12-3-1-2-9(12)8-14-15;1-3-4-9(11)8-5-6-12-10(7-8)15(2,13)14;2-1(3)4;2-1-3;2-1-4-3;;/h5-9,11,13-14,18H,3-4,10,12H2,1-2H3,(H,26,29);1-4,7H,5-6H2;4-8H,1-3H2;5-7,9H,3-4,11H2,1-2H3;;1H2;1,3H;1H;/q;;;;;;;;+1/p-1/t18-;;;9-;;;;;/m0..0...../s1
InChIKeyLYZFFEYQTZXIER-VBOSOVEISA-M
MW1458.07 g/mol
LogP8.81
Rot. Bonds13

About sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride

sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride (PubChem CID 158250792) has the molecular formula C59H64Cl6F3N12NaO10S2 and a molecular weight of 1458.07 g/mol. Its IUPAC name is sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride.

Molecular Properties

Compound Namesodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride
PubChem CID158250792
Molecular FormulaC59H64Cl6F3N12NaO10S2
Molecular Weight1458.07 g/mol
Exact Mass1454.23
IUPAC Namesodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride
SMILESCCC[C@H](N)c1ccnc(S(C)(=O)=O)c1.CCC[C@H](NC(=O)N1CCc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.Cl.ClCCl.Fc1ccc(-n2ncc3c2CCC3)cc1.O=C(Cl)Cl.O=C(Cl)N1CCc2c1cnn2-c1ccc(F)cc1.O=CO[O-].[Na+]
InChIInChI=1S/C22H24FN5O3S.C12H9ClFN3O.C12H11FN2.C10H16N2O2S.CCl2O.CH2Cl2.CH2O3.ClH.Na/c1-3-4-18(15-9-11-24-21(13-15)32(2,30)31)26-22(29)27-12-10-19-20(27)14-25-28(19)17-7-5-16(23)6-8-17;13-12(18)16-6-5-10-11(16)7-15-17(10)9-3-1-8(14)2-4-9;13-10-4-6-11(7-5-10)15-12-3-1-2-9(12)8-14-15;1-3-4-9(11)8-5-6-12-10(7-8)15(2,13)14;2-1(3)4;2-1-3;2-1-4-3;;/h5-9,11,13-14,18H,3-4,10,12H2,1-2H3,(H,26,29);1-4,7H,5-6H2;4-8H,1-3H2;5-7,9H,3-4,11H2,1-2H3;;1H2;1,3H;1H;/q;;;;;;;;+1/p-1/t18-;;;9-;;;;;/m0..0...../s1
InChIKeyLYZFFEYQTZXIER-VBOSOVEISA-M
XLogP8.81
TPSA292.62 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001458.07
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride?
The IUPAC name of sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride (CID 158250792) is sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride.
What is the SMILES notation for sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride?
The canonical SMILES for sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride is CCC[C@H](N)c1ccnc(S(C)(=O)=O)c1.CCC[C@H](NC(=O)N1CCc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.Cl.ClCCl.Fc1ccc(-n2ncc3c2CCC3)cc1.O=C(Cl)Cl.O=C(Cl)N1CCc2c1cnn2-c1ccc(F)cc1.O=CO[O-].[Na+].
What is the InChIKey of sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride?
The InChIKey is LYZFFEYQTZXIER-VBOSOVEISA-M. The full InChI is InChI=1S/C22H24FN5O3S.C12H9ClFN3O.C12H11FN2.C10H16N2O2S.CCl2O.CH2Cl2.CH2O3.ClH.Na/c1-3-4-18(15-9-11-24-21(13-15)32(2,30)31)26-22(29)27-12-10-19-20(27)14-25-28(19)17-7-5-16(23)6-8-17;13-12(18)16-6-5-10-11(16)7-15-17(10)9-3-1-8(14)2-4-9;13-10-4-6-11(7-5-10)15-12-3-1-2-9(12)8-14-15;1-3-4-9(11)8-5-6-12-10(7-8)15(2,13)14;2-1(3)4;2-1-3;2-1-4-3;;/h5-9,11,13-14,18H,3-4,10,12H2,1-2H3,(H,26,29);1-4,7H,5-6H2;4-8H,1-3H2;5-7,9H,3-4,11H2,1-2H3;;1H2;1,3H;1H;/q;;;;;;;;+1/p-1/t18-;;;9-;;;;;/m0..0...../s1.
What are the key properties of sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride?
sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride has a molecular weight of 1458.07 g/mol, XLogP of 8.81, 13 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride is sourced from PubChem (CID 158250792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).