sodium;(6-chloro-3-pyridinyl)hydrazine;2-(6-chloro-3-pyridinyl)-3-methyl-5-pyridin-3-yl-4H-pyrazol-3-ol;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine;ethyl acetate;methanolate;1-pyridin-3-ylethanone;(Z)-4,4,4-trifluoro-1-pyridin-3-ylbut-1-ene-1,3,3-triol

C68H82Cl2F6N15NaO8 — CID 157387049

IUPACsodium;(6-chloro-3-pyridinyl)hydrazine;2-(6-chloro-3-pyridinyl)-3-methyl-5-pyridin-3-yl-4H-pyrazol-3-ol;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine;ethyl acetate;methanolate;1-pyridin-3-ylethanone;(Z)-4,4,4-trifluoro-1-pyridin-3-ylbut-1-ene-1,3,3-triol
SMILESCC(=O)c1cccnc1.CC1(O)CC(c2cccnc2)=NN1c1ccc(Cl)nc1.CCOC(C)=O.C[O-].FC(F)(F)c1cc(-c2cccnc2)nn1-c1ccc(NCC2CCCCC2)nc1.NCC1CCCCC1.NNc1ccc(Cl)nc1.O/C(=C\C(O)(O)C(F)(F)F)c1cccnc1.[Na+]
InChIInChI=1S/C21H22F3N5.C14H13ClN4O.C9H8F3NO3.C7H7NO.C7H15N.C5H6ClN3.C4H8O2.CH3O.Na/c22-21(23,24)19-11-18(16-7-4-10-25-13-16)28-29(19)17-8-9-20(27-14-17)26-12-15-5-2-1-3-6-15;1-14(20)7-12(10-3-2-6-16-8-10)18-19(14)11-4-5-13(15)17-9-11;10-9(11,12)8(15,16)4-7(14)6-2-1-3-13-5-6;1-6(9)7-3-2-4-8-5-7;8-6-7-4-2-1-3-5-7;6-5-2-1-4(9-7)3-8-5;1-3-6-4(2)5;1-2;/h4,7-11,13-15H,1-3,5-6,12H2,(H,26,27);2-6,8-9,20H,7H2,1H3;1-5,14-16H;2-5H,1H3;7H,1-6,8H2;1-3,9H,7H2;3H2,1-2H3;1H3;/q;;;;;;;-1;+1/b;;7-4-;;;;;;
InChIKeyBLODTFFCMUEACK-OZKBCUGFSA-N
MW1445.38 g/mol
LogP9.40
Rot. Bonds13

About sodium;(6-chloro-3-pyridinyl)hydrazine;2-(6-chloro-3-pyridinyl)-3-methyl-5-pyridin-3-yl-4H-pyrazol-3-ol;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine;ethyl acetate;methanolate;1-pyridin-3-ylethanone;(Z)-4,4,4-trifluoro-1-pyridin-3-ylbut-1-ene-1,3,3-triol

sodium;(6-chloro-3-pyridinyl)hydrazine;2-(6-chloro-3-pyridinyl)-3-methyl-5-pyridin-3-yl-4H-pyrazol-3-ol;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine;ethyl acetate;methanolate;1-pyridin-3-ylethanone;(Z)-4,4,4-trifluoro-1-pyridin-3-ylbut-1-ene-1,3,3-triol (PubChem CID 157387049) has the molecular formula C68H82Cl2F6N15NaO8 and a molecular weight of 1445.38 g/mol. Its IUPAC name is sodium;(6-chloro-3-pyridinyl)hydrazine;2-(6-chloro-3-pyridinyl)-3-methyl-5-pyridin-3-yl-4H-pyrazol-3-ol;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine;ethyl acetate;methanolate;1-pyridin-3-ylethanone;(Z)-4,4,4-trifluoro-1-pyridin-3-ylbut-1-ene-1,3,3-triol.

Molecular Properties

Compound Namesodium;(6-chloro-3-pyridinyl)hydrazine;2-(6-chloro-3-pyridinyl)-3-methyl-5-pyridin-3-yl-4H-pyrazol-3-ol;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine;ethyl acetate;methanolate;1-pyridin-3-ylethanone;(Z)-4,4,4-trifluoro-1-pyridin-3-ylbut-1-ene-1,3,3-triol
PubChem CID157387049
Molecular FormulaC68H82Cl2F6N15NaO8
Molecular Weight1445.38 g/mol
Exact Mass1443.56
IUPAC Namesodium;(6-chloro-3-pyridinyl)hydrazine;2-(6-chloro-3-pyridinyl)-3-methyl-5-pyridin-3-yl-4H-pyrazol-3-ol;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine;ethyl acetate;methanolate;1-pyridin-3-ylethanone;(Z)-4,4,4-trifluoro-1-pyridin-3-ylbut-1-ene-1,3,3-triol
SMILESCC(=O)c1cccnc1.CC1(O)CC(c2cccnc2)=NN1c1ccc(Cl)nc1.CCOC(C)=O.C[O-].FC(F)(F)c1cc(-c2cccnc2)nn1-c1ccc(NCC2CCCCC2)nc1.NCC1CCCCC1.NNc1ccc(Cl)nc1.O/C(=C\C(O)(O)C(F)(F)F)c1cccnc1.[Na+]
InChIInChI=1S/C21H22F3N5.C14H13ClN4O.C9H8F3NO3.C7H7NO.C7H15N.C5H6ClN3.C4H8O2.CH3O.Na/c22-21(23,24)19-11-18(16-7-4-10-25-13-16)28-29(19)17-8-9-20(27-14-17)26-12-15-5-2-1-3-6-15;1-14(20)7-12(10-3-2-6-16-8-10)18-19(14)11-4-5-13(15)17-9-11;10-9(11,12)8(15,16)4-7(14)6-2-1-3-13-5-6;1-6(9)7-3-2-4-8-5-7;8-6-7-4-2-1-3-5-7;6-5-2-1-4(9-7)3-8-5;1-3-6-4(2)5;1-2;/h4,7-11,13-15H,1-3,5-6,12H2,(H,26,27);2-6,8-9,20H,7H2,1H3;1-5,14-16H;2-5H,1H3;7H,1-6,8H2;1-3,9H,7H2;3H2,1-2H3;1H3;/q;;;;;;;-1;+1/b;;7-4-;;;;;;
InChIKeyBLODTFFCMUEACK-OZKBCUGFSA-N
XLogP9.40
TPSA347.10 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001445.38
LogP ≤ 59.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;(6-chloro-3-pyridinyl)hydrazine;2-(6-chloro-3-pyridinyl)-3-methyl-5-pyridin-3-yl-4H-pyrazol-3-ol;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine;ethyl acetate;methanolate;1-pyridin-3-ylethanone;(Z)-4,4,4-trifluoro-1-pyridin-3-ylbut-1-ene-1,3,3-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(6-chloro-3-pyridinyl)hydrazine;2-(6-chloro-3-pyridinyl)-3-methyl-5-pyridin-3-yl-4H-pyrazol-3-ol;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine;ethyl acetate;methanolate;1-pyridin-3-ylethanone;(Z)-4,4,4-trifluoro-1-pyridin-3-ylbut-1-ene-1,3,3-triol?
The IUPAC name of sodium;(6-chloro-3-pyridinyl)hydrazine;2-(6-chloro-3-pyridinyl)-3-methyl-5-pyridin-3-yl-4H-pyrazol-3-ol;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine;ethyl acetate;methanolate;1-pyridin-3-ylethanone;(Z)-4,4,4-trifluoro-1-pyridin-3-ylbut-1-ene-1,3,3-triol (CID 157387049) is sodium;(6-chloro-3-pyridinyl)hydrazine;2-(6-chloro-3-pyridinyl)-3-methyl-5-pyridin-3-yl-4H-pyrazol-3-ol;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine;ethyl acetate;methanolate;1-pyridin-3-ylethanone;(Z)-4,4,4-trifluoro-1-pyridin-3-ylbut-1-ene-1,3,3-triol.
What is the SMILES notation for sodium;(6-chloro-3-pyridinyl)hydrazine;2-(6-chloro-3-pyridinyl)-3-methyl-5-pyridin-3-yl-4H-pyrazol-3-ol;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine;ethyl acetate;methanolate;1-pyridin-3-ylethanone;(Z)-4,4,4-trifluoro-1-pyridin-3-ylbut-1-ene-1,3,3-triol?
The canonical SMILES for sodium;(6-chloro-3-pyridinyl)hydrazine;2-(6-chloro-3-pyridinyl)-3-methyl-5-pyridin-3-yl-4H-pyrazol-3-ol;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine;ethyl acetate;methanolate;1-pyridin-3-ylethanone;(Z)-4,4,4-trifluoro-1-pyridin-3-ylbut-1-ene-1,3,3-triol is CC(=O)c1cccnc1.CC1(O)CC(c2cccnc2)=NN1c1ccc(Cl)nc1.CCOC(C)=O.C[O-].FC(F)(F)c1cc(-c2cccnc2)nn1-c1ccc(NCC2CCCCC2)nc1.NCC1CCCCC1.NNc1ccc(Cl)nc1.O/C(=C\C(O)(O)C(F)(F)F)c1cccnc1.[Na+].
What is the InChIKey of sodium;(6-chloro-3-pyridinyl)hydrazine;2-(6-chloro-3-pyridinyl)-3-methyl-5-pyridin-3-yl-4H-pyrazol-3-ol;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine;ethyl acetate;methanolate;1-pyridin-3-ylethanone;(Z)-4,4,4-trifluoro-1-pyridin-3-ylbut-1-ene-1,3,3-triol?
The InChIKey is BLODTFFCMUEACK-OZKBCUGFSA-N. The full InChI is InChI=1S/C21H22F3N5.C14H13ClN4O.C9H8F3NO3.C7H7NO.C7H15N.C5H6ClN3.C4H8O2.CH3O.Na/c22-21(23,24)19-11-18(16-7-4-10-25-13-16)28-29(19)17-8-9-20(27-14-17)26-12-15-5-2-1-3-6-15;1-14(20)7-12(10-3-2-6-16-8-10)18-19(14)11-4-5-13(15)17-9-11;10-9(11,12)8(15,16)4-7(14)6-2-1-3-13-5-6;1-6(9)7-3-2-4-8-5-7;8-6-7-4-2-1-3-5-7;6-5-2-1-4(9-7)3-8-5;1-3-6-4(2)5;1-2;/h4,7-11,13-15H,1-3,5-6,12H2,(H,26,27);2-6,8-9,20H,7H2,1H3;1-5,14-16H;2-5H,1H3;7H,1-6,8H2;1-3,9H,7H2;3H2,1-2H3;1H3;/q;;;;;;;-1;+1/b;;7-4-;;;;;;.
What are the key properties of sodium;(6-chloro-3-pyridinyl)hydrazine;2-(6-chloro-3-pyridinyl)-3-methyl-5-pyridin-3-yl-4H-pyrazol-3-ol;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine;ethyl acetate;methanolate;1-pyridin-3-ylethanone;(Z)-4,4,4-trifluoro-1-pyridin-3-ylbut-1-ene-1,3,3-triol?
sodium;(6-chloro-3-pyridinyl)hydrazine;2-(6-chloro-3-pyridinyl)-3-methyl-5-pyridin-3-yl-4H-pyrazol-3-ol;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine;ethyl acetate;methanolate;1-pyridin-3-ylethanone;(Z)-4,4,4-trifluoro-1-pyridin-3-ylbut-1-ene-1,3,3-triol has a molecular weight of 1445.38 g/mol, XLogP of 9.40, 13 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(6-chloro-3-pyridinyl)hydrazine;2-(6-chloro-3-pyridinyl)-3-methyl-5-pyridin-3-yl-4H-pyrazol-3-ol;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine;ethyl acetate;methanolate;1-pyridin-3-ylethanone;(Z)-4,4,4-trifluoro-1-pyridin-3-ylbut-1-ene-1,3,3-triol is sourced from PubChem (CID 157387049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).