[1-(6-ethoxypyridazin-3-yl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

C19H28ClN7O2 — CID 120994896

IUPAC[1-(6-ethoxypyridazin-3-yl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCCOc1ccc(-n2ncc(C(=O)N3CCC(N4CCNCC4)C3)c2C)nn1.Cl
InChIInChI=1S/C19H27N7O2.ClH/c1-3-28-18-5-4-17(22-23-18)26-14(2)16(12-21-26)19(27)25-9-6-15(13-25)24-10-7-20-8-11-24;/h4-5,12,15,20H,3,6-11,13H2,1-2H3;1H
InChIKeyUDTAAGJJYIHGOC-UHFFFAOYSA-N
MW421.93 g/mol
LogP0.91
Rot. Bonds5

About [1-(6-ethoxypyridazin-3-yl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

[1-(6-ethoxypyridazin-3-yl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 120994896) has the molecular formula C19H28ClN7O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is [1-(6-ethoxypyridazin-3-yl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[1-(6-ethoxypyridazin-3-yl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID120994896
Molecular FormulaC19H28ClN7O2
Molecular Weight421.93 g/mol
Exact Mass421.20
IUPAC Name[1-(6-ethoxypyridazin-3-yl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCCOc1ccc(-n2ncc(C(=O)N3CCC(N4CCNCC4)C3)c2C)nn1.Cl
InChIInChI=1S/C19H27N7O2.ClH/c1-3-28-18-5-4-17(22-23-18)26-14(2)16(12-21-26)19(27)25-9-6-15(13-25)24-10-7-20-8-11-24;/h4-5,12,15,20H,3,6-11,13H2,1-2H3;1H
InChIKeyUDTAAGJJYIHGOC-UHFFFAOYSA-N
XLogP0.91
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(5-methyl-1-phenylpyrazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995115
[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995130
[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995131
(5-cyclopropyl-1-methylpyrazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995300
(3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120994361
[2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994646
1-(6-ethoxypyridazin-3-yl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-methylpyrazole-4-carboxamide
CID 120887927
(2-bromophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995656
(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996428
[5-ethyl-1-(6-methoxypyridazin-3-yl)pyrazol-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 31857426
1-(6-ethoxypyridazin-3-yl)-5-methyl-N-[2-(methylamino)propyl]pyrazole-4-carboxamide;hydrochloride
CID 120828707
2,3-dimethyl-6-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 120995703

Frequently Asked Questions

What is the IUPAC name of [1-(6-ethoxypyridazin-3-yl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of [1-(6-ethoxypyridazin-3-yl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (CID 120994896) is [1-(6-ethoxypyridazin-3-yl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [1-(6-ethoxypyridazin-3-yl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for [1-(6-ethoxypyridazin-3-yl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is CCOc1ccc(-n2ncc(C(=O)N3CCC(N4CCNCC4)C3)c2C)nn1.Cl.
What is the InChIKey of [1-(6-ethoxypyridazin-3-yl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is UDTAAGJJYIHGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O2.ClH/c1-3-28-18-5-4-17(22-23-18)26-14(2)16(12-21-26)19(27)25-9-6-15(13-25)24-10-7-20-8-11-24;/h4-5,12,15,20H,3,6-11,13H2,1-2H3;1H.
What are the key properties of [1-(6-ethoxypyridazin-3-yl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
[1-(6-ethoxypyridazin-3-yl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 421.93 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-ethoxypyridazin-3-yl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120994896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).