ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrole-3-carboxylate

C16H20ClN3O2 — CID 141373410

IUPACethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cnc(Cl)cc2NC(C)C)[nH]c1C
InChIInChI=1S/C16H20ClN3O2/c1-5-22-16(21)11-6-13(20-10(11)4)12-8-18-15(17)7-14(12)19-9(2)3/h6-9,20H,5H2,1-4H3,(H,18,19)
InChIKeyDCOHSJASYBTFEF-UHFFFAOYSA-N
MW321.81 g/mol
LogP4.04
Rot. Bonds5

About ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrole-3-carboxylate

ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 141373410) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID141373410
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Nameethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cnc(Cl)cc2NC(C)C)[nH]c1C
InChIInChI=1S/C16H20ClN3O2/c1-5-22-16(21)11-6-13(20-10(11)4)12-8-18-15(17)7-14(12)19-9(2)3/h6-9,20H,5H2,1-4H3,(H,18,19)
InChIKeyDCOHSJASYBTFEF-UHFFFAOYSA-N
XLogP4.04
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrole-3-carboxylate (CID 141373410) is ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2cnc(Cl)cc2NC(C)C)[nH]c1C.
What is the InChIKey of ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is DCOHSJASYBTFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-5-22-16(21)11-6-13(20-10(11)4)12-8-18-15(17)7-14(12)19-9(2)3/h6-9,20H,5H2,1-4H3,(H,18,19).
What are the key properties of ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 321.81 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 141373410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).