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

C21H29ClN5O2+ — CID 9445704

IUPAC2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide
SMILESCCC[C@H](C)NC(=O)C[NH+]1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
InChIInChI=1S/C21H28ClN5O2/c1-3-7-16(2)24-19(28)15-25-10-12-26(13-11-25)18-14-23-27(21(29)20(18)22)17-8-5-4-6-9-17/h4-6,8-9,14,16H,3,7,10-13,15H2,1-2H3,(H,24,28)/p+1/t16-/m0/s1
InChIKeyPPKTYIWOCCRIPS-INIZCTEOSA-O
MW418.95 g/mol
LogP0.90
Rot. Bonds7

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

2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide (PubChem CID 9445704) has the molecular formula C21H29ClN5O2+ and a molecular weight of 418.95 g/mol. Its IUPAC name is 2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide
PubChem CID9445704
Molecular FormulaC21H29ClN5O2+
Molecular Weight418.95 g/mol
Exact Mass418.20
IUPAC Name2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide
SMILESCCC[C@H](C)NC(=O)C[NH+]1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
InChIInChI=1S/C21H28ClN5O2/c1-3-7-16(2)24-19(28)15-25-10-12-26(13-11-25)18-14-23-27(21(29)20(18)22)17-8-5-4-6-9-17/h4-6,8-9,14,16H,3,7,10-13,15H2,1-2H3,(H,24,28)/p+1/t16-/m0/s1
InChIKeyPPKTYIWOCCRIPS-INIZCTEOSA-O
XLogP0.90
TPSA71.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide?
The IUPAC name of 2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide (CID 9445704) is 2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide.
What is the SMILES notation for 2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide?
The canonical SMILES for 2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide is CCC[C@H](C)NC(=O)C[NH+]1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1.
What is the InChIKey of 2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide?
The InChIKey is PPKTYIWOCCRIPS-INIZCTEOSA-O. The full InChI is InChI=1S/C21H28ClN5O2/c1-3-7-16(2)24-19(28)15-25-10-12-26(13-11-25)18-14-23-27(21(29)20(18)22)17-8-5-4-6-9-17/h4-6,8-9,14,16H,3,7,10-13,15H2,1-2H3,(H,24,28)/p+1/t16-/m0/s1.
What are the key properties of 2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide?
2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide has a molecular weight of 418.95 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide is sourced from PubChem (CID 9445704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).