N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-morpholin-4-ylphenyl]acetamide

C23H27N6O2+ — CID 69224677

IUPACN-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-morpholin-4-ylphenyl]acetamide
SMILESCC(=O)Nc1cc(N2CCOCC2)ccc1/N=C1\C=N[N+](Cc2ccc(C)cc2)=C1N
InChIInChI=1S/C23H26N6O2/c1-16-3-5-18(6-4-16)15-29-23(24)22(14-25-29)27-20-8-7-19(13-21(20)26-17(2)30)28-9-11-31-12-10-28/h3-8,13-14H,9-12,15H2,1-2H3,(H2,24,25,26,30)/p+1
InChIKeyQAQIZKPKMXTZMU-UHFFFAOYSA-O
MW419.51 g/mol
LogP2.43
Rot. Bonds5

About N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-morpholin-4-ylphenyl]acetamide

N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-morpholin-4-ylphenyl]acetamide (PubChem CID 69224677) has the molecular formula C23H27N6O2+ and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-morpholin-4-ylphenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-morpholin-4-ylphenyl]acetamide
PubChem CID69224677
Molecular FormulaC23H27N6O2+
Molecular Weight419.51 g/mol
Exact Mass419.22
IUPAC NameN-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-morpholin-4-ylphenyl]acetamide
SMILESCC(=O)Nc1cc(N2CCOCC2)ccc1/N=C1\C=N[N+](Cc2ccc(C)cc2)=C1N
InChIInChI=1S/C23H26N6O2/c1-16-3-5-18(6-4-16)15-29-23(24)22(14-25-29)27-20-8-7-19(13-21(20)26-17(2)30)28-9-11-31-12-10-28/h3-8,13-14H,9-12,15H2,1-2H3,(H2,24,25,26,30)/p+1
InChIKeyQAQIZKPKMXTZMU-UHFFFAOYSA-O
XLogP2.43
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-morpholin-4-ylphenyl]acetamide?
The IUPAC name of N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-morpholin-4-ylphenyl]acetamide (CID 69224677) is N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-morpholin-4-ylphenyl]acetamide.
What is the SMILES notation for N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-morpholin-4-ylphenyl]acetamide?
The canonical SMILES for N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-morpholin-4-ylphenyl]acetamide is CC(=O)Nc1cc(N2CCOCC2)ccc1/N=C1\C=N[N+](Cc2ccc(C)cc2)=C1N.
What is the InChIKey of N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-morpholin-4-ylphenyl]acetamide?
The InChIKey is QAQIZKPKMXTZMU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N6O2/c1-16-3-5-18(6-4-16)15-29-23(24)22(14-25-29)27-20-8-7-19(13-21(20)26-17(2)30)28-9-11-31-12-10-28/h3-8,13-14H,9-12,15H2,1-2H3,(H2,24,25,26,30)/p+1.
What are the key properties of N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-morpholin-4-ylphenyl]acetamide?
N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-morpholin-4-ylphenyl]acetamide has a molecular weight of 419.51 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-morpholin-4-ylphenyl]acetamide is sourced from PubChem (CID 69224677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).