N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide

C24H30N5O3+ — CID 2351322

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccccc1N1CC[NH+](CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)CC1
InChIInChI=1S/C24H29N5O3/c1-18-23(24(31)29(26(18)2)19-9-5-4-6-10-19)25-22(30)17-27-13-15-28(16-14-27)20-11-7-8-12-21(20)32-3/h4-12H,13-17H2,1-3H3,(H,25,30)/p+1
InChIKeyHJWUOPKHXQOPPU-UHFFFAOYSA-O
MW436.54 g/mol
LogP0.84
Rot. Bonds6

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 2351322) has the molecular formula C24H30N5O3+ and a molecular weight of 436.54 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID2351322
Molecular FormulaC24H30N5O3+
Molecular Weight436.54 g/mol
Exact Mass436.23
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccccc1N1CC[NH+](CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)CC1
InChIInChI=1S/C24H29N5O3/c1-18-23(24(31)29(26(18)2)19-9-5-4-6-10-19)25-22(30)17-27-13-15-28(16-14-27)20-11-7-8-12-21(20)32-3/h4-12H,13-17H2,1-3H3,(H,25,30)/p+1
InChIKeyHJWUOPKHXQOPPU-UHFFFAOYSA-O
XLogP0.84
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 2351322) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is COc1ccccc1N1CC[NH+](CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)CC1.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is HJWUOPKHXQOPPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29N5O3/c1-18-23(24(31)29(26(18)2)19-9-5-4-6-10-19)25-22(30)17-27-13-15-28(16-14-27)20-11-7-8-12-21(20)32-3/h4-12H,13-17H2,1-3H3,(H,25,30)/p+1.
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 436.54 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2351322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).