[4-(methoxycarbonylamino)phenyl] 6-pyrrolidin-1-ylpyridazine-3-carboxylate

C17H18N4O4 — CID 56784237

IUPAC[4-(methoxycarbonylamino)phenyl] 6-pyrrolidin-1-ylpyridazine-3-carboxylate
SMILESCOC(=O)Nc1ccc(OC(=O)c2ccc(N3CCCC3)nn2)cc1
InChIInChI=1S/C17H18N4O4/c1-24-17(23)18-12-4-6-13(7-5-12)25-16(22)14-8-9-15(20-19-14)21-10-2-3-11-21/h4-9H,2-3,10-11H2,1H3,(H,18,23)
InChIKeyDKTJEBWFHSODBD-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.47
Rot. Bonds4

About [4-(methoxycarbonylamino)phenyl] 6-pyrrolidin-1-ylpyridazine-3-carboxylate

[4-(methoxycarbonylamino)phenyl] 6-pyrrolidin-1-ylpyridazine-3-carboxylate (PubChem CID 56784237) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is [4-(methoxycarbonylamino)phenyl] 6-pyrrolidin-1-ylpyridazine-3-carboxylate.

Molecular Properties

Compound Name[4-(methoxycarbonylamino)phenyl] 6-pyrrolidin-1-ylpyridazine-3-carboxylate
PubChem CID56784237
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name[4-(methoxycarbonylamino)phenyl] 6-pyrrolidin-1-ylpyridazine-3-carboxylate
SMILESCOC(=O)Nc1ccc(OC(=O)c2ccc(N3CCCC3)nn2)cc1
InChIInChI=1S/C17H18N4O4/c1-24-17(23)18-12-4-6-13(7-5-12)25-16(22)14-8-9-15(20-19-14)21-10-2-3-11-21/h4-9H,2-3,10-11H2,1H3,(H,18,23)
InChIKeyDKTJEBWFHSODBD-UHFFFAOYSA-N
XLogP2.47
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-(azepan-1-yl)-N-(4-ethylphenyl)pyridazine-3-carboxamide
CID 109126365
N-(3,5-dimethoxyphenyl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 121027738
methyl 6-morpholin-4-ylpyridazine-3-carboxylate
CID 121206139
methyl 6-thiomorpholin-4-ylpyridazine-3-carboxylate
CID 75415769
6-piperidin-1-yl-N-(3,4,5-trimethoxyphenyl)pyridazine-3-carboxamide
CID 109112601
methyl N-[4-(4-piperidin-1-ylanilino)phenyl]carbamate
CID 112988794
N-(4-methoxyphenyl)-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide
CID 50816225
methyl 3-[(6-piperidin-1-ylpyridazine-3-carbonyl)amino]thiophene-2-carboxylate
CID 121028038
N-(4-methylphenyl)-4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334278
methyl 6-(4-cyclohexyloxypiperidin-1-yl)pyridazine-3-carboxylate
CID 133278361
N-(4-ethylphenyl)-4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334280
methyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate
CID 112985812

Frequently Asked Questions

What is the IUPAC name of [4-(methoxycarbonylamino)phenyl] 6-pyrrolidin-1-ylpyridazine-3-carboxylate?
The IUPAC name of [4-(methoxycarbonylamino)phenyl] 6-pyrrolidin-1-ylpyridazine-3-carboxylate (CID 56784237) is [4-(methoxycarbonylamino)phenyl] 6-pyrrolidin-1-ylpyridazine-3-carboxylate.
What is the SMILES notation for [4-(methoxycarbonylamino)phenyl] 6-pyrrolidin-1-ylpyridazine-3-carboxylate?
The canonical SMILES for [4-(methoxycarbonylamino)phenyl] 6-pyrrolidin-1-ylpyridazine-3-carboxylate is COC(=O)Nc1ccc(OC(=O)c2ccc(N3CCCC3)nn2)cc1.
What is the InChIKey of [4-(methoxycarbonylamino)phenyl] 6-pyrrolidin-1-ylpyridazine-3-carboxylate?
The InChIKey is DKTJEBWFHSODBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-24-17(23)18-12-4-6-13(7-5-12)25-16(22)14-8-9-15(20-19-14)21-10-2-3-11-21/h4-9H,2-3,10-11H2,1H3,(H,18,23).
What are the key properties of [4-(methoxycarbonylamino)phenyl] 6-pyrrolidin-1-ylpyridazine-3-carboxylate?
[4-(methoxycarbonylamino)phenyl] 6-pyrrolidin-1-ylpyridazine-3-carboxylate has a molecular weight of 342.36 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxycarbonylamino)phenyl] 6-pyrrolidin-1-ylpyridazine-3-carboxylate is sourced from PubChem (CID 56784237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).