5-amino-3-ethyl-1-(2-methoxyphenyl)pyrazole-4-carbonitrile;2-chloro-N,N-dimethylacetamide;diethoxy-bis(sulfanyl)phosphanium;2-(1-ethoxypropylidene)propanedinitrile;methane;methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[4-cyano-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methoxy-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methylbenzoate;propanedinitrile;1,1,1-triethoxypropane

C111H142ClN21O18PS4+ — CID 160792654

IUPAC5-amino-3-ethyl-1-(2-methoxyphenyl)pyrazole-4-carbonitrile;2-chloro-N,N-dimethylacetamide;diethoxy-bis(sulfanyl)phosphanium;2-(1-ethoxypropylidene)propanedinitrile;methane;methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[4-cyano-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methoxy-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methylbenzoate;propanedinitrile;1,1,1-triethoxypropane
SMILESC.CCOC(CC)(OCC)OCC.CCOC(CC)=C(C#N)C#N.CCO[P+](S)(S)OCC.CCc1nn(-c2ccccc2OC)c(N)c1C#N.CCc1nn(-c2ccccc2OC)c(Nc2ccc(C)cc2C(=O)OC)c1-c1nc(OC)cs1.CCc1nn(-c2ccccc2OC)c(Nc2ccc(C)cc2C(=O)OC)c1C#N.CCc1nn(-c2ccccc2OC)c(Nc2ccc(C)cc2C(=O)OC)c1C(N)=S.CN(C)C(=O)CCl.N#CCC#N
InChIInChI=1S/C25H26N4O4S.C22H24N4O3S.C22H22N4O3.C13H14N4O.C9H20O3.C8H10N2O.C4H8ClNO.C4H12O2PS2.C3H2N2.CH4/c1-6-17-22(24-27-21(32-4)14-34-24)23(29(28-17)19-9-7-8-10-20(19)31-3)26-18-12-11-15(2)13-16(18)25(30)33-5;1-5-15-19(20(23)30)21(26(25-15)17-8-6-7-9-18(17)28-3)24-16-11-10-13(2)12-14(16)22(27)29-4;1-5-17-16(13-23)21(26(25-17)19-8-6-7-9-20(19)28-3)24-18-11-10-14(2)12-15(18)22(27)29-4;1-3-10-9(8-14)13(15)17(16-10)11-6-4-5-7-12(11)18-2;1-5-9(10-6-2,11-7-3)12-8-4;1-3-8(11-4-2)7(5-9)6-10;1-6(2)4(7)3-5;1-3-5-7(8,9)6-4-2;4-2-1-3-5;/h7-14,26H,6H2,1-5H3;6-12,24H,5H2,1-4H3,(H2,23,30);6-12,24H,5H2,1-4H3;4-7H,3,15H2,1-2H3;5-8H2,1-4H3;3-4H2,1-2H3;3H2,1-2H3;8-9H,3-4H2,1-2H3;1H2;1H4/q;;;;;;;+1;;
InChIKeyXOULJNISWWNWAE-UHFFFAOYSA-N
MW2253.18 g/mol
LogP23.24
Rot. Bonds39

About 5-amino-3-ethyl-1-(2-methoxyphenyl)pyrazole-4-carbonitrile;2-chloro-N,N-dimethylacetamide;diethoxy-bis(sulfanyl)phosphanium;2-(1-ethoxypropylidene)propanedinitrile;methane;methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[4-cyano-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methoxy-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methylbenzoate;propanedinitrile;1,1,1-triethoxypropane

5-amino-3-ethyl-1-(2-methoxyphenyl)pyrazole-4-carbonitrile;2-chloro-N,N-dimethylacetamide;diethoxy-bis(sulfanyl)phosphanium;2-(1-ethoxypropylidene)propanedinitrile;methane;methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[4-cyano-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methoxy-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methylbenzoate;propanedinitrile;1,1,1-triethoxypropane (PubChem CID 160792654) has the molecular formula C111H142ClN21O18PS4+ and a molecular weight of 2253.18 g/mol. Its IUPAC name is 5-amino-3-ethyl-1-(2-methoxyphenyl)pyrazole-4-carbonitrile;2-chloro-N,N-dimethylacetamide;diethoxy-bis(sulfanyl)phosphanium;2-(1-ethoxypropylidene)propanedinitrile;methane;methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[4-cyano-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methoxy-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methylbenzoate;propanedinitrile;1,1,1-triethoxypropane.

Molecular Properties

Compound Name5-amino-3-ethyl-1-(2-methoxyphenyl)pyrazole-4-carbonitrile;2-chloro-N,N-dimethylacetamide;diethoxy-bis(sulfanyl)phosphanium;2-(1-ethoxypropylidene)propanedinitrile;methane;methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[4-cyano-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methoxy-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methylbenzoate;propanedinitrile;1,1,1-triethoxypropane
PubChem CID160792654
Molecular FormulaC111H142ClN21O18PS4+
Molecular Weight2253.18 g/mol
Exact Mass2250.91
IUPAC Name5-amino-3-ethyl-1-(2-methoxyphenyl)pyrazole-4-carbonitrile;2-chloro-N,N-dimethylacetamide;diethoxy-bis(sulfanyl)phosphanium;2-(1-ethoxypropylidene)propanedinitrile;methane;methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[4-cyano-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methoxy-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methylbenzoate;propanedinitrile;1,1,1-triethoxypropane
SMILESC.CCOC(CC)(OCC)OCC.CCOC(CC)=C(C#N)C#N.CCO[P+](S)(S)OCC.CCc1nn(-c2ccccc2OC)c(N)c1C#N.CCc1nn(-c2ccccc2OC)c(Nc2ccc(C)cc2C(=O)OC)c1-c1nc(OC)cs1.CCc1nn(-c2ccccc2OC)c(Nc2ccc(C)cc2C(=O)OC)c1C#N.CCc1nn(-c2ccccc2OC)c(Nc2ccc(C)cc2C(=O)OC)c1C(N)=S.CN(C)C(=O)CCl.N#CCC#N
InChIInChI=1S/C25H26N4O4S.C22H24N4O3S.C22H22N4O3.C13H14N4O.C9H20O3.C8H10N2O.C4H8ClNO.C4H12O2PS2.C3H2N2.CH4/c1-6-17-22(24-27-21(32-4)14-34-24)23(29(28-17)19-9-7-8-10-20(19)31-3)26-18-12-11-15(2)13-16(18)25(30)33-5;1-5-15-19(20(23)30)21(26(25-15)17-8-6-7-9-18(17)28-3)24-16-11-10-13(2)12-14(16)22(27)29-4;1-5-17-16(13-23)21(26(25-17)19-8-6-7-9-20(19)28-3)24-18-11-10-14(2)12-15(18)22(27)29-4;1-3-10-9(8-14)13(15)17(16-10)11-6-4-5-7-12(11)18-2;1-5-9(10-6-2,11-7-3)12-8-4;1-3-8(11-4-2)7(5-9)6-10;1-6(2)4(7)3-5;1-3-5-7(8,9)6-4-2;4-2-1-3-5;/h7-14,26H,6H2,1-5H3;6-12,24H,5H2,1-4H3,(H2,23,30);6-12,24H,5H2,1-4H3;4-7H,3,15H2,1-2H3;5-8H2,1-4H3;3-4H2,1-2H3;3H2,1-2H3;8-9H,3-4H2,1-2H3;1H2;1H4/q;;;;;;;+1;;
InChIKeyXOULJNISWWNWAE-UHFFFAOYSA-N
XLogP23.24
TPSA515.78 Ų
H-Bond Donors7
H-Bond Acceptors41
Rotatable Bonds39
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002253.18
LogP ≤ 523.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-amino-3-ethyl-1-(2-methoxyphenyl)pyrazole-4-carbonitrile;2-chloro-N,N-dimethylacetamide;diethoxy-bis(sulfanyl)phosphanium;2-(1-ethoxypropylidene)propanedinitrile;methane;methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[4-cyano-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methoxy-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methylbenzoate;propanedinitrile;1,1,1-triethoxypropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-ethyl-1-(2-methoxyphenyl)pyrazole-4-carbonitrile;2-chloro-N,N-dimethylacetamide;diethoxy-bis(sulfanyl)phosphanium;2-(1-ethoxypropylidene)propanedinitrile;methane;methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[4-cyano-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methoxy-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methylbenzoate;propanedinitrile;1,1,1-triethoxypropane?
The IUPAC name of 5-amino-3-ethyl-1-(2-methoxyphenyl)pyrazole-4-carbonitrile;2-chloro-N,N-dimethylacetamide;diethoxy-bis(sulfanyl)phosphanium;2-(1-ethoxypropylidene)propanedinitrile;methane;methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[4-cyano-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methoxy-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methylbenzoate;propanedinitrile;1,1,1-triethoxypropane (CID 160792654) is 5-amino-3-ethyl-1-(2-methoxyphenyl)pyrazole-4-carbonitrile;2-chloro-N,N-dimethylacetamide;diethoxy-bis(sulfanyl)phosphanium;2-(1-ethoxypropylidene)propanedinitrile;methane;methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[4-cyano-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methoxy-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methylbenzoate;propanedinitrile;1,1,1-triethoxypropane.
What is the SMILES notation for 5-amino-3-ethyl-1-(2-methoxyphenyl)pyrazole-4-carbonitrile;2-chloro-N,N-dimethylacetamide;diethoxy-bis(sulfanyl)phosphanium;2-(1-ethoxypropylidene)propanedinitrile;methane;methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[4-cyano-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methoxy-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methylbenzoate;propanedinitrile;1,1,1-triethoxypropane?
The canonical SMILES for 5-amino-3-ethyl-1-(2-methoxyphenyl)pyrazole-4-carbonitrile;2-chloro-N,N-dimethylacetamide;diethoxy-bis(sulfanyl)phosphanium;2-(1-ethoxypropylidene)propanedinitrile;methane;methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[4-cyano-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methoxy-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methylbenzoate;propanedinitrile;1,1,1-triethoxypropane is C.CCOC(CC)(OCC)OCC.CCOC(CC)=C(C#N)C#N.CCO[P+](S)(S)OCC.CCc1nn(-c2ccccc2OC)c(N)c1C#N.CCc1nn(-c2ccccc2OC)c(Nc2ccc(C)cc2C(=O)OC)c1-c1nc(OC)cs1.CCc1nn(-c2ccccc2OC)c(Nc2ccc(C)cc2C(=O)OC)c1C#N.CCc1nn(-c2ccccc2OC)c(Nc2ccc(C)cc2C(=O)OC)c1C(N)=S.CN(C)C(=O)CCl.N#CCC#N.
What is the InChIKey of 5-amino-3-ethyl-1-(2-methoxyphenyl)pyrazole-4-carbonitrile;2-chloro-N,N-dimethylacetamide;diethoxy-bis(sulfanyl)phosphanium;2-(1-ethoxypropylidene)propanedinitrile;methane;methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[4-cyano-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methoxy-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methylbenzoate;propanedinitrile;1,1,1-triethoxypropane?
The InChIKey is XOULJNISWWNWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S.C22H24N4O3S.C22H22N4O3.C13H14N4O.C9H20O3.C8H10N2O.C4H8ClNO.C4H12O2PS2.C3H2N2.CH4/c1-6-17-22(24-27-21(32-4)14-34-24)23(29(28-17)19-9-7-8-10-20(19)31-3)26-18-12-11-15(2)13-16(18)25(30)33-5;1-5-15-19(20(23)30)21(26(25-15)17-8-6-7-9-18(17)28-3)24-16-11-10-13(2)12-14(16)22(27)29-4;1-5-17-16(13-23)21(26(25-17)19-8-6-7-9-20(19)28-3)24-18-11-10-14(2)12-15(18)22(27)29-4;1-3-10-9(8-14)13(15)17(16-10)11-6-4-5-7-12(11)18-2;1-5-9(10-6-2,11-7-3)12-8-4;1-3-8(11-4-2)7(5-9)6-10;1-6(2)4(7)3-5;1-3-5-7(8,9)6-4-2;4-2-1-3-5;/h7-14,26H,6H2,1-5H3;6-12,24H,5H2,1-4H3,(H2,23,30);6-12,24H,5H2,1-4H3;4-7H,3,15H2,1-2H3;5-8H2,1-4H3;3-4H2,1-2H3;3H2,1-2H3;8-9H,3-4H2,1-2H3;1H2;1H4/q;;;;;;;+1;;.
What are the key properties of 5-amino-3-ethyl-1-(2-methoxyphenyl)pyrazole-4-carbonitrile;2-chloro-N,N-dimethylacetamide;diethoxy-bis(sulfanyl)phosphanium;2-(1-ethoxypropylidene)propanedinitrile;methane;methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[4-cyano-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methoxy-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methylbenzoate;propanedinitrile;1,1,1-triethoxypropane?
5-amino-3-ethyl-1-(2-methoxyphenyl)pyrazole-4-carbonitrile;2-chloro-N,N-dimethylacetamide;diethoxy-bis(sulfanyl)phosphanium;2-(1-ethoxypropylidene)propanedinitrile;methane;methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[4-cyano-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methoxy-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methylbenzoate;propanedinitrile;1,1,1-triethoxypropane has a molecular weight of 2253.18 g/mol, XLogP of 23.24, 39 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-ethyl-1-(2-methoxyphenyl)pyrazole-4-carbonitrile;2-chloro-N,N-dimethylacetamide;diethoxy-bis(sulfanyl)phosphanium;2-(1-ethoxypropylidene)propanedinitrile;methane;methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[4-cyano-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoate;methyl 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methoxy-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methylbenzoate;propanedinitrile;1,1,1-triethoxypropane is sourced from PubChem (CID 160792654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).