2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate

C100H112Cl5N17O10S — CID 159642342

IUPAC2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate
SMILESCCN(CC)CCOC(=O)Cn1nc(C)c(Cl)c1-c1ccc(-c2cccc(C)c2)[nH]1.CCOC(=O)Cn1nc(C)c(Cl)c1-c1ccc(-c2cccc(C)c2)[nH]1.COC(=O)Cn1nc(C)c(Cl)c1-c1ccc(-c2cccc(C)c2)[nH]1.CSCOC(=O)Cn1nc(C)c(Cl)c1-c1ccc(-c2cccc(C)c2)[nH]1.Cc1cccc(-c2ccc(-c3c(Cl)c(C)nn3CC(=O)OCCN(C)C)[nH]2)c1
InChIInChI=1S/C23H29ClN4O2.C21H25ClN4O2.C19H20ClN3O2S.C19H20ClN3O2.C18H18ClN3O2/c1-5-27(6-2)12-13-30-21(29)15-28-23(22(24)17(4)26-28)20-11-10-19(25-20)18-9-7-8-16(3)14-18;1-14-6-5-7-16(12-14)17-8-9-18(23-17)21-20(22)15(2)24-26(21)13-19(27)28-11-10-25(3)4;1-12-5-4-6-14(9-12)15-7-8-16(21-15)19-18(20)13(2)22-23(19)10-17(24)25-11-26-3;1-4-25-17(24)11-23-19(18(20)13(3)22-23)16-9-8-15(21-16)14-7-5-6-12(2)10-14;1-11-5-4-6-13(9-11)14-7-8-15(20-14)18-17(19)12(2)21-22(18)10-16(23)24-3/h7-11,14,25H,5-6,12-13,15H2,1-4H3;5-9,12,23H,10-11,13H2,1-4H3;4-9,21H,10-11H2,1-3H3;5-10,21H,4,11H2,1-3H3;4-9,20H,10H2,1-3H3
InChIKeyMQNBFAMVSAEYSM-UHFFFAOYSA-N
MW1921.44 g/mol
LogP21.67
Rot. Bonds31

About 2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate

2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate (PubChem CID 159642342) has the molecular formula C100H112Cl5N17O10S and a molecular weight of 1921.44 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate
PubChem CID159642342
Molecular FormulaC100H112Cl5N17O10S
Molecular Weight1921.44 g/mol
Exact Mass1917.69
IUPAC Name2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate
SMILESCCN(CC)CCOC(=O)Cn1nc(C)c(Cl)c1-c1ccc(-c2cccc(C)c2)[nH]1.CCOC(=O)Cn1nc(C)c(Cl)c1-c1ccc(-c2cccc(C)c2)[nH]1.COC(=O)Cn1nc(C)c(Cl)c1-c1ccc(-c2cccc(C)c2)[nH]1.CSCOC(=O)Cn1nc(C)c(Cl)c1-c1ccc(-c2cccc(C)c2)[nH]1.Cc1cccc(-c2ccc(-c3c(Cl)c(C)nn3CC(=O)OCCN(C)C)[nH]2)c1
InChIInChI=1S/C23H29ClN4O2.C21H25ClN4O2.C19H20ClN3O2S.C19H20ClN3O2.C18H18ClN3O2/c1-5-27(6-2)12-13-30-21(29)15-28-23(22(24)17(4)26-28)20-11-10-19(25-20)18-9-7-8-16(3)14-18;1-14-6-5-7-16(12-14)17-8-9-18(23-17)21-20(22)15(2)24-26(21)13-19(27)28-11-10-25(3)4;1-12-5-4-6-14(9-12)15-7-8-16(21-15)19-18(20)13(2)22-23(19)10-17(24)25-11-26-3;1-4-25-17(24)11-23-19(18(20)13(3)22-23)16-9-8-15(21-16)14-7-5-6-12(2)10-14;1-11-5-4-6-13(9-11)14-7-8-15(20-14)18-17(19)12(2)21-22(18)10-16(23)24-3/h7-11,14,25H,5-6,12-13,15H2,1-4H3;5-9,12,23H,10-11,13H2,1-4H3;4-9,21H,10-11H2,1-3H3;5-10,21H,4,11H2,1-3H3;4-9,20H,10H2,1-3H3
InChIKeyMQNBFAMVSAEYSM-UHFFFAOYSA-N
XLogP21.67
TPSA306.03 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds31
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001921.44
LogP ≤ 521.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate?
The IUPAC name of 2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate (CID 159642342) is 2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate.
What is the SMILES notation for 2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate?
The canonical SMILES for 2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate is CCN(CC)CCOC(=O)Cn1nc(C)c(Cl)c1-c1ccc(-c2cccc(C)c2)[nH]1.CCOC(=O)Cn1nc(C)c(Cl)c1-c1ccc(-c2cccc(C)c2)[nH]1.COC(=O)Cn1nc(C)c(Cl)c1-c1ccc(-c2cccc(C)c2)[nH]1.CSCOC(=O)Cn1nc(C)c(Cl)c1-c1ccc(-c2cccc(C)c2)[nH]1.Cc1cccc(-c2ccc(-c3c(Cl)c(C)nn3CC(=O)OCCN(C)C)[nH]2)c1.
What is the InChIKey of 2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate?
The InChIKey is MQNBFAMVSAEYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2.C21H25ClN4O2.C19H20ClN3O2S.C19H20ClN3O2.C18H18ClN3O2/c1-5-27(6-2)12-13-30-21(29)15-28-23(22(24)17(4)26-28)20-11-10-19(25-20)18-9-7-8-16(3)14-18;1-14-6-5-7-16(12-14)17-8-9-18(23-17)21-20(22)15(2)24-26(21)13-19(27)28-11-10-25(3)4;1-12-5-4-6-14(9-12)15-7-8-16(21-15)19-18(20)13(2)22-23(19)10-17(24)25-11-26-3;1-4-25-17(24)11-23-19(18(20)13(3)22-23)16-9-8-15(21-16)14-7-5-6-12(2)10-14;1-11-5-4-6-13(9-11)14-7-8-15(20-14)18-17(19)12(2)21-22(18)10-16(23)24-3/h7-11,14,25H,5-6,12-13,15H2,1-4H3;5-9,12,23H,10-11,13H2,1-4H3;4-9,21H,10-11H2,1-3H3;5-10,21H,4,11H2,1-3H3;4-9,20H,10H2,1-3H3.
What are the key properties of 2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate?
2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate has a molecular weight of 1921.44 g/mol, XLogP of 21.67, 31 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 159642342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).