N-tert-butyl-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]acetamide

C20H27ClN5O2+ — CID 9338030

IUPACN-tert-butyl-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]acetamide
SMILESCC(C)(C)NC(=O)C[NH+]1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
InChIInChI=1S/C20H26ClN5O2/c1-20(2,3)23-17(27)14-24-9-11-25(12-10-24)16-13-22-26(19(28)18(16)21)15-7-5-4-6-8-15/h4-8,13H,9-12,14H2,1-3H3,(H,23,27)/p+1
InChIKeyOTCVUZFDPFXHJK-UHFFFAOYSA-O
MW404.92 g/mol
LogP0.51
Rot. Bonds4

About N-tert-butyl-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]acetamide

N-tert-butyl-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]acetamide (PubChem CID 9338030) has the molecular formula C20H27ClN5O2+ and a molecular weight of 404.92 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]acetamide
PubChem CID9338030
Molecular FormulaC20H27ClN5O2+
Molecular Weight404.92 g/mol
Exact Mass404.18
IUPAC NameN-tert-butyl-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]acetamide
SMILESCC(C)(C)NC(=O)C[NH+]1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
InChIInChI=1S/C20H26ClN5O2/c1-20(2,3)23-17(27)14-24-9-11-25(12-10-24)16-13-22-26(19(28)18(16)21)15-7-5-4-6-8-15/h4-8,13H,9-12,14H2,1-3H3,(H,23,27)/p+1
InChIKeyOTCVUZFDPFXHJK-UHFFFAOYSA-O
XLogP0.51
TPSA71.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]acetamide
CID 9445658
2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 9445704
4-chloro-5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-phenylpyridazin-3-one
CID 9172516
4-chloro-5-[4-(4-methylpentanoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26699737
ethyl 1-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperidine-4-carboxylate
CID 9280161
4-chloro-5-[4-[4-(methylamino)butanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one;hydrochloride
CID 119687509
1-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 133356433
2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-N,N-diethyl-2-phenylacetamide
CID 55387328
2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 29108150
5-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-chloro-2-phenylpyridazin-3-one
CID 9206668
4-chloro-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 31921656
4-chloro-5-(4-ethoxypiperidin-1-yl)-2-phenylpyridazin-3-one
CID 133271354

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]acetamide (CID 9338030) is N-tert-butyl-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]acetamide is CC(C)(C)NC(=O)C[NH+]1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1.
What is the InChIKey of N-tert-butyl-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is OTCVUZFDPFXHJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26ClN5O2/c1-20(2,3)23-17(27)14-24-9-11-25(12-10-24)16-13-22-26(19(28)18(16)21)15-7-5-4-6-8-15/h4-8,13H,9-12,14H2,1-3H3,(H,23,27)/p+1.
What are the key properties of N-tert-butyl-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]acetamide?
N-tert-butyl-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 404.92 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9338030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).