tert-butyl 3-[6-chloro-4-(2-methyl-3H-pyridazin-5-yl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate

C19H23ClN4O2 — CID 145062429

IUPACtert-butyl 3-[6-chloro-4-(2-methyl-3H-pyridazin-5-yl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCN1CC=C(c2cc(Cl)nc(C3=CCN(C(=O)OC(C)(C)C)C3)c2)C=N1
InChIInChI=1S/C19H23ClN4O2/c1-19(2,3)26-18(25)24-8-6-14(12-24)16-9-15(10-17(20)22-16)13-5-7-23(4)21-11-13/h5-6,9-11H,7-8,12H2,1-4H3
InChIKeyQYCBLHSEWSJSDF-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.68
Rot. Bonds2

About tert-butyl 3-[6-chloro-4-(2-methyl-3H-pyridazin-5-yl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[6-chloro-4-(2-methyl-3H-pyridazin-5-yl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 145062429) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is tert-butyl 3-[6-chloro-4-(2-methyl-3H-pyridazin-5-yl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-chloro-4-(2-methyl-3H-pyridazin-5-yl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID145062429
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC Nametert-butyl 3-[6-chloro-4-(2-methyl-3H-pyridazin-5-yl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCN1CC=C(c2cc(Cl)nc(C3=CCN(C(=O)OC(C)(C)C)C3)c2)C=N1
InChIInChI=1S/C19H23ClN4O2/c1-19(2,3)26-18(25)24-8-6-14(12-24)16-9-15(10-17(20)22-16)13-5-7-23(4)21-11-13/h5-6,9-11H,7-8,12H2,1-4H3
InChIKeyQYCBLHSEWSJSDF-UHFFFAOYSA-N
XLogP3.68
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[6-chloro-4-(2-methyl-3H-pyridazin-5-yl)-2-pyridinyl]-2,5-dihydropyrrole-1-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

tert-butyl 4,6-dihydropyrrolo[3,4-c]pyridine-5-carboxylate
CID 141408514
tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate
CID 139553316
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 3-[6-(trifluoromethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 142599651
tert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 166114163
tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate
CID 155258258
tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate
CID 153394118
tert-butyl 3-[3-(hydroxymethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 166113960
tert-butyl 3-[7-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2,5-dihydropyrrole-1-carboxylate
CID 130294896
tert-butyl 3-[6-methyl-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 168965559
tert-butyl 3-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dihydropyrrole-1-carboxylate
CID 172585205
tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
CID 139390065

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-chloro-4-(2-methyl-3H-pyridazin-5-yl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-chloro-4-(2-methyl-3H-pyridazin-5-yl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate (CID 145062429) is tert-butyl 3-[6-chloro-4-(2-methyl-3H-pyridazin-5-yl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-chloro-4-(2-methyl-3H-pyridazin-5-yl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-chloro-4-(2-methyl-3H-pyridazin-5-yl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate is CN1CC=C(c2cc(Cl)nc(C3=CCN(C(=O)OC(C)(C)C)C3)c2)C=N1.
What is the InChIKey of tert-butyl 3-[6-chloro-4-(2-methyl-3H-pyridazin-5-yl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is QYCBLHSEWSJSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c1-19(2,3)26-18(25)24-8-6-14(12-24)16-9-15(10-17(20)22-16)13-5-7-23(4)21-11-13/h5-6,9-11H,7-8,12H2,1-4H3.
What are the key properties of tert-butyl 3-[6-chloro-4-(2-methyl-3H-pyridazin-5-yl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[6-chloro-4-(2-methyl-3H-pyridazin-5-yl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 374.87 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-chloro-4-(2-methyl-3H-pyridazin-5-yl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 145062429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).