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

C19H24N4O2 — CID 168965559

IUPACtert-butyl 3-[6-methyl-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCc1cc(-c2ccn(C)n2)c(C2=CCN(C(=O)OC(C)(C)C)C2)cn1
InChIInChI=1S/C19H24N4O2/c1-13-10-15(17-7-8-22(5)21-17)16(11-20-13)14-6-9-23(12-14)18(24)25-19(2,3)4/h6-8,10-11H,9,12H2,1-5H3
InChIKeyUXJJBEDQUDCNFQ-UHFFFAOYSA-N
MW340.43 g/mol
LogP3.42
Rot. Bonds2

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

tert-butyl 3-[6-methyl-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 168965559) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is tert-butyl 3-[6-methyl-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-methyl-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID168965559
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Nametert-butyl 3-[6-methyl-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCc1cc(-c2ccn(C)n2)c(C2=CCN(C(=O)OC(C)(C)C)C2)cn1
InChIInChI=1S/C19H24N4O2/c1-13-10-15(17-7-8-22(5)21-17)16(11-20-13)14-6-9-23(12-14)18(24)25-19(2,3)4/h6-8,10-11H,9,12H2,1-5H3
InChIKeyUXJJBEDQUDCNFQ-UHFFFAOYSA-N
XLogP3.42
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[4-(1-methylpyrazol-3-yl)-6-(3-oxocyclopenten-1-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 168965092
tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate
CID 153394118
tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate
CID 139553316
tert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 166114163
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]piperazine-1-carboxylate
CID 168964916
tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate
CID 155258258
tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 86687412
tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
CID 139390065
tert-butyl 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 169078999
tert-butyl 3-[2-formyl-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 134348949
tert-butyl 3-[6-(trifluoromethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 142599651

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-methyl-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-methyl-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate (CID 168965559) is tert-butyl 3-[6-methyl-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-methyl-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-methyl-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate is Cc1cc(-c2ccn(C)n2)c(C2=CCN(C(=O)OC(C)(C)C)C2)cn1.
What is the InChIKey of tert-butyl 3-[6-methyl-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is UXJJBEDQUDCNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-13-10-15(17-7-8-22(5)21-17)16(11-20-13)14-6-9-23(12-14)18(24)25-19(2,3)4/h6-8,10-11H,9,12H2,1-5H3.
What are the key properties of tert-butyl 3-[6-methyl-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[6-methyl-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 340.43 g/mol, XLogP of 3.42, 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-methyl-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 168965559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).