3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate

C75H81Cl4N11O8 — CID 159232149

IUPAC3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C)c1-c1ccc(Cl)cc1.CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C)n1Cc1cnn(C)c1.Cc1c(-c2ccc(Cl)cc2)c(C(=O)N2CCOCC2)n(Cc2cnn(C)c2)c1C.Cc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(Cc2cnn(C)c2)c1C
InChIInChI=1S/C22H25ClN4O2.C20H22ClN3O2.C18H18ClN3O2.C15H16ClNO2/c1-15-16(2)27(14-17-12-24-25(3)13-17)21(22(28)26-8-10-29-11-9-26)20(15)18-4-6-19(23)7-5-18;1-5-26-20(25)19-18(16-6-8-17(21)9-7-16)13(2)14(3)24(19)12-15-10-22-23(4)11-15;1-11-12(2)22(10-13-8-20-21(3)9-13)17(18(23)24)16(11)14-4-6-15(19)7-5-14;1-4-19-15(18)14-13(9(2)10(3)17-14)11-5-7-12(16)8-6-11/h4-7,12-13H,8-11,14H2,1-3H3;6-11H,5,12H2,1-4H3;4-9H,10H2,1-3H3,(H,23,24);5-8,17H,4H2,1-3H3
InChIKeyKTAQUYQEVPRRKJ-UHFFFAOYSA-N
MW1406.35 g/mol
LogP16.10
Rot. Bonds16

About 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate

3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 159232149) has the molecular formula C75H81Cl4N11O8 and a molecular weight of 1406.35 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID159232149
Molecular FormulaC75H81Cl4N11O8
Molecular Weight1406.35 g/mol
Exact Mass1403.50
IUPAC Name3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C)c1-c1ccc(Cl)cc1.CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C)n1Cc1cnn(C)c1.Cc1c(-c2ccc(Cl)cc2)c(C(=O)N2CCOCC2)n(Cc2cnn(C)c2)c1C.Cc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(Cc2cnn(C)c2)c1C
InChIInChI=1S/C22H25ClN4O2.C20H22ClN3O2.C18H18ClN3O2.C15H16ClNO2/c1-15-16(2)27(14-17-12-24-25(3)13-17)21(22(28)26-8-10-29-11-9-26)20(15)18-4-6-19(23)7-5-18;1-5-26-20(25)19-18(16-6-8-17(21)9-7-16)13(2)14(3)24(19)12-15-10-22-23(4)11-15;1-11-12(2)22(10-13-8-20-21(3)9-13)17(18(23)24)16(11)14-4-6-15(19)7-5-14;1-4-19-15(18)14-13(9(2)10(3)17-14)11-5-7-12(16)8-6-11/h4-7,12-13H,8-11,14H2,1-3H3;6-11H,5,12H2,1-4H3;4-9H,10H2,1-3H3,(H,23,24);5-8,17H,4H2,1-3H3
InChIKeyKTAQUYQEVPRRKJ-UHFFFAOYSA-N
XLogP16.10
TPSA203.48 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001406.35
LogP ≤ 516.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate (CID 159232149) is 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C)c1-c1ccc(Cl)cc1.CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C)n1Cc1cnn(C)c1.Cc1c(-c2ccc(Cl)cc2)c(C(=O)N2CCOCC2)n(Cc2cnn(C)c2)c1C.Cc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(Cc2cnn(C)c2)c1C.
What is the InChIKey of 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is KTAQUYQEVPRRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2.C20H22ClN3O2.C18H18ClN3O2.C15H16ClNO2/c1-15-16(2)27(14-17-12-24-25(3)13-17)21(22(28)26-8-10-29-11-9-26)20(15)18-4-6-19(23)7-5-18;1-5-26-20(25)19-18(16-6-8-17(21)9-7-16)13(2)14(3)24(19)12-15-10-22-23(4)11-15;1-11-12(2)22(10-13-8-20-21(3)9-13)17(18(23)24)16(11)14-4-6-15(19)7-5-14;1-4-19-15(18)14-13(9(2)10(3)17-14)11-5-7-12(16)8-6-11/h4-7,12-13H,8-11,14H2,1-3H3;6-11H,5,12H2,1-4H3;4-9H,10H2,1-3H3,(H,23,24);5-8,17H,4H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate?
3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 1406.35 g/mol, XLogP of 16.10, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 159232149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).