ethyl 2-chloro-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;ethyl 2-cyano-4-oxo-4-pyridin-4-ylbutanoate;ethyl 5-pyridin-4-yl-1H-pyrrole-3-carboxylate;methane;phosphane;5-pyridin-4-yl-1H-pyrrole-3-carboxamide;5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid

C57H59ClN11O10P — CID 158317301

IUPACethyl 2-chloro-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;ethyl 2-cyano-4-oxo-4-pyridin-4-ylbutanoate;ethyl 5-pyridin-4-yl-1H-pyrrole-3-carboxylate;methane;phosphane;5-pyridin-4-yl-1H-pyrrole-3-carboxamide;5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid
SMILESC.CCOC(=O)C(C#N)CC(=O)c1ccncc1.CCOC(=O)c1c[nH]c(-c2ccncc2)c1.CCOC(=O)c1cc(-c2ccncc2)[nH]c1Cl.NC(=O)c1c[nH]c(-c2ccncc2)c1.O=C(O)c1c[nH]c(-c2ccncc2)c1.P
InChIInChI=1S/C12H11ClN2O2.C12H12N2O3.C12H12N2O2.C10H9N3O.C10H8N2O2.CH4.H3P/c1-2-17-12(16)9-7-10(15-11(9)13)8-3-5-14-6-4-8;1-2-17-12(16)10(8-13)7-11(15)9-3-5-14-6-4-9;1-2-16-12(15)10-7-11(14-8-10)9-3-5-13-6-4-9;11-10(14)8-5-9(13-6-8)7-1-3-12-4-2-7;13-10(14)8-5-9(12-6-8)7-1-3-11-4-2-7;;/h3-7,15H,2H2,1H3;3-6,10H,2,7H2,1H3;3-8,14H,2H2,1H3;1-6,13H,(H2,11,14);1-6,12H,(H,13,14);1H4;1H3
InChIKeyGOKLPLVZSRULBX-UHFFFAOYSA-N
MW1124.59 g/mol
LogP10.16
Rot. Bonds15

About ethyl 2-chloro-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;ethyl 2-cyano-4-oxo-4-pyridin-4-ylbutanoate;ethyl 5-pyridin-4-yl-1H-pyrrole-3-carboxylate;methane;phosphane;5-pyridin-4-yl-1H-pyrrole-3-carboxamide;5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid

ethyl 2-chloro-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;ethyl 2-cyano-4-oxo-4-pyridin-4-ylbutanoate;ethyl 5-pyridin-4-yl-1H-pyrrole-3-carboxylate;methane;phosphane;5-pyridin-4-yl-1H-pyrrole-3-carboxamide;5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid (PubChem CID 158317301) has the molecular formula C57H59ClN11O10P and a molecular weight of 1124.59 g/mol. Its IUPAC name is ethyl 2-chloro-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;ethyl 2-cyano-4-oxo-4-pyridin-4-ylbutanoate;ethyl 5-pyridin-4-yl-1H-pyrrole-3-carboxylate;methane;phosphane;5-pyridin-4-yl-1H-pyrrole-3-carboxamide;5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 2-chloro-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;ethyl 2-cyano-4-oxo-4-pyridin-4-ylbutanoate;ethyl 5-pyridin-4-yl-1H-pyrrole-3-carboxylate;methane;phosphane;5-pyridin-4-yl-1H-pyrrole-3-carboxamide;5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid
PubChem CID158317301
Molecular FormulaC57H59ClN11O10P
Molecular Weight1124.59 g/mol
Exact Mass1123.39
IUPAC Nameethyl 2-chloro-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;ethyl 2-cyano-4-oxo-4-pyridin-4-ylbutanoate;ethyl 5-pyridin-4-yl-1H-pyrrole-3-carboxylate;methane;phosphane;5-pyridin-4-yl-1H-pyrrole-3-carboxamide;5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid
SMILESC.CCOC(=O)C(C#N)CC(=O)c1ccncc1.CCOC(=O)c1c[nH]c(-c2ccncc2)c1.CCOC(=O)c1cc(-c2ccncc2)[nH]c1Cl.NC(=O)c1c[nH]c(-c2ccncc2)c1.O=C(O)c1c[nH]c(-c2ccncc2)c1.P
InChIInChI=1S/C12H11ClN2O2.C12H12N2O3.C12H12N2O2.C10H9N3O.C10H8N2O2.CH4.H3P/c1-2-17-12(16)9-7-10(15-11(9)13)8-3-5-14-6-4-8;1-2-17-12(16)10(8-13)7-11(15)9-3-5-14-6-4-9;1-2-16-12(15)10-7-11(14-8-10)9-3-5-13-6-4-9;11-10(14)8-5-9(13-6-8)7-1-3-12-4-2-7;13-10(14)8-5-9(12-6-8)7-1-3-11-4-2-7;;/h3-7,15H,2H2,1H3;3-6,10H,2,7H2,1H3;3-8,14H,2H2,1H3;1-6,13H,(H2,11,14);1-6,12H,(H,13,14);1H4;1H3
InChIKeyGOKLPLVZSRULBX-UHFFFAOYSA-N
XLogP10.16
TPSA327.76 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001124.59
LogP ≤ 510.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl 2-chloro-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;ethyl 2-cyano-4-oxo-4-pyridin-4-ylbutanoate;ethyl 5-pyridin-4-yl-1H-pyrrole-3-carboxylate;methane;phosphane;5-pyridin-4-yl-1H-pyrrole-3-carboxamide;5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;ethyl 2-cyano-4-oxo-4-pyridin-4-ylbutanoate;ethyl 5-pyridin-4-yl-1H-pyrrole-3-carboxylate;methane;phosphane;5-pyridin-4-yl-1H-pyrrole-3-carboxamide;5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of ethyl 2-chloro-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;ethyl 2-cyano-4-oxo-4-pyridin-4-ylbutanoate;ethyl 5-pyridin-4-yl-1H-pyrrole-3-carboxylate;methane;phosphane;5-pyridin-4-yl-1H-pyrrole-3-carboxamide;5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid (CID 158317301) is ethyl 2-chloro-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;ethyl 2-cyano-4-oxo-4-pyridin-4-ylbutanoate;ethyl 5-pyridin-4-yl-1H-pyrrole-3-carboxylate;methane;phosphane;5-pyridin-4-yl-1H-pyrrole-3-carboxamide;5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for ethyl 2-chloro-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;ethyl 2-cyano-4-oxo-4-pyridin-4-ylbutanoate;ethyl 5-pyridin-4-yl-1H-pyrrole-3-carboxylate;methane;phosphane;5-pyridin-4-yl-1H-pyrrole-3-carboxamide;5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for ethyl 2-chloro-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;ethyl 2-cyano-4-oxo-4-pyridin-4-ylbutanoate;ethyl 5-pyridin-4-yl-1H-pyrrole-3-carboxylate;methane;phosphane;5-pyridin-4-yl-1H-pyrrole-3-carboxamide;5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid is C.CCOC(=O)C(C#N)CC(=O)c1ccncc1.CCOC(=O)c1c[nH]c(-c2ccncc2)c1.CCOC(=O)c1cc(-c2ccncc2)[nH]c1Cl.NC(=O)c1c[nH]c(-c2ccncc2)c1.O=C(O)c1c[nH]c(-c2ccncc2)c1.P.
What is the InChIKey of ethyl 2-chloro-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;ethyl 2-cyano-4-oxo-4-pyridin-4-ylbutanoate;ethyl 5-pyridin-4-yl-1H-pyrrole-3-carboxylate;methane;phosphane;5-pyridin-4-yl-1H-pyrrole-3-carboxamide;5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid?
The InChIKey is GOKLPLVZSRULBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2.C12H12N2O3.C12H12N2O2.C10H9N3O.C10H8N2O2.CH4.H3P/c1-2-17-12(16)9-7-10(15-11(9)13)8-3-5-14-6-4-8;1-2-17-12(16)10(8-13)7-11(15)9-3-5-14-6-4-9;1-2-16-12(15)10-7-11(14-8-10)9-3-5-13-6-4-9;11-10(14)8-5-9(13-6-8)7-1-3-12-4-2-7;13-10(14)8-5-9(12-6-8)7-1-3-11-4-2-7;;/h3-7,15H,2H2,1H3;3-6,10H,2,7H2,1H3;3-8,14H,2H2,1H3;1-6,13H,(H2,11,14);1-6,12H,(H,13,14);1H4;1H3.
What are the key properties of ethyl 2-chloro-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;ethyl 2-cyano-4-oxo-4-pyridin-4-ylbutanoate;ethyl 5-pyridin-4-yl-1H-pyrrole-3-carboxylate;methane;phosphane;5-pyridin-4-yl-1H-pyrrole-3-carboxamide;5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid?
ethyl 2-chloro-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;ethyl 2-cyano-4-oxo-4-pyridin-4-ylbutanoate;ethyl 5-pyridin-4-yl-1H-pyrrole-3-carboxylate;methane;phosphane;5-pyridin-4-yl-1H-pyrrole-3-carboxamide;5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid has a molecular weight of 1124.59 g/mol, XLogP of 10.16, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;ethyl 2-cyano-4-oxo-4-pyridin-4-ylbutanoate;ethyl 5-pyridin-4-yl-1H-pyrrole-3-carboxylate;methane;phosphane;5-pyridin-4-yl-1H-pyrrole-3-carboxamide;5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 158317301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).