tert-butyl 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidine-1-carboxylate

C19H24N4O3 — CID 137045968

IUPACtert-butyl 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(-c3ccccc3O)nnc2N)C1
InChIInChI=1S/C19H24N4O3/c1-19(2,3)26-18(25)23-9-8-12(11-23)14-10-15(21-22-17(14)20)13-6-4-5-7-16(13)24/h4-7,10,12,24H,8-9,11H2,1-3H3,(H2,20,22)
InChIKeyRGVZKGWVSZWGFB-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.16
Rot. Bonds2

About tert-butyl 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidine-1-carboxylate (PubChem CID 137045968) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is tert-butyl 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidine-1-carboxylate
PubChem CID137045968
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Nametert-butyl 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(-c3ccccc3O)nnc2N)C1
InChIInChI=1S/C19H24N4O3/c1-19(2,3)26-18(25)23-9-8-12(11-23)14-10-15(21-22-17(14)20)13-6-4-5-7-16(13)24/h4-7,10,12,24H,8-9,11H2,1-3H3,(H2,20,22)
InChIKeyRGVZKGWVSZWGFB-UHFFFAOYSA-N
XLogP3.16
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Sgc-smarca-brdviii
CID 137045929
2-[6-(1-Ethyl-pyrrolidin-2-ylamino)-4-methyl-pyridazin-3-yl]-phenol
CID 136056102
US10308614, Example 189
CID 137029365
US10308614, Example 210
CID 137029376
US10308614, Example 223
CID 137029397
US10308614, Example 229
CID 137029429
US10308614, Example 216
CID 137029440
2-(6-amino-5-((1,4-trans)-4-methylcyclohexyl)pyridazin-3-yl)phenol and Cis-2-(6-amino-5-((1,4-cis-4-methylcyclohexyl)pyridazin-3-yl)phenol
CID 137029474
US10308614, Example 214
CID 137029489
US10308614, Example 211
CID 137029491
2-(6-Amino-5-(1-benzylpiperidin-4-yl)pyridazin-3-yl)phenol
CID 137029557
2-(6-amino-5-(pyrrolidin-3-yl)pyridazin-3-yl)phenol Hydrochloride
CID 137045888

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidine-1-carboxylate (CID 137045968) is tert-butyl 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccccc3O)nnc2N)C1.
What is the InChIKey of tert-butyl 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidine-1-carboxylate?
The InChIKey is RGVZKGWVSZWGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-19(2,3)26-18(25)23-9-8-12(11-23)14-10-15(21-22-17(14)20)13-6-4-5-7-16(13)24/h4-7,10,12,24H,8-9,11H2,1-3H3,(H2,20,22).
What are the key properties of tert-butyl 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 137045968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).