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

C15H18ClN3O2 — CID 141373422

IUPACethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(-c2cnc(Cl)cc2NC(C)C)c1
InChIInChI=1S/C15H18ClN3O2/c1-4-21-15(20)10-5-12(17-7-10)11-8-18-14(16)6-13(11)19-9(2)3/h5-9,17H,4H2,1-3H3,(H,18,19)
InChIKeyJKAIAJOMXVYXEL-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.73
Rot. Bonds5

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

ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1H-pyrrole-3-carboxylate (PubChem CID 141373422) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1H-pyrrole-3-carboxylate
PubChem CID141373422
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Nameethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(-c2cnc(Cl)cc2NC(C)C)c1
InChIInChI=1S/C15H18ClN3O2/c1-4-21-15(20)10-5-12(17-7-10)11-8-18-14(16)6-13(11)19-9(2)3/h5-9,17H,4H2,1-3H3,(H,18,19)
InChIKeyJKAIAJOMXVYXEL-UHFFFAOYSA-N
XLogP3.73
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 141373410
tert-butyl N-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrol-3-yl]carbamate
CID 141373394
ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 20627001
ethyl 2-(2,5-dichloro-4-pyridinyl)pyrimidine-5-carboxylate
CID 71742725
2-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 134342695
ethyl 5-(2,3-difluorophenyl)-1H-pyrrole-3-carboxylate
CID 90962036
2-chloro-5-(4,5-dimethyl-1H-imidazol-2-yl)-N-propan-2-ylpyridin-4-amine
CID 171482381
ethyl 6-chloro-5-methylpyridine-3-carboxylate;ethyl 5-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 158952249
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
ethyl 5-carbonochloridoyl-2-chloropyridine-4-carboxylate
CID 163257915
tert-butyl N-[2-[[2-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]carbamate
CID 140663324
ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
CID 86657942

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1H-pyrrole-3-carboxylate (CID 141373422) is ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c[nH]c(-c2cnc(Cl)cc2NC(C)C)c1.
What is the InChIKey of ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1H-pyrrole-3-carboxylate?
The InChIKey is JKAIAJOMXVYXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-4-21-15(20)10-5-12(17-7-10)11-8-18-14(16)6-13(11)19-9(2)3/h5-9,17H,4H2,1-3H3,(H,18,19).
What are the key properties of ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1H-pyrrole-3-carboxylate?
ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1H-pyrrole-3-carboxylate has a molecular weight of 307.78 g/mol, XLogP of 3.73, 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]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 141373422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).