N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-(3-hydroxypiperidin-1-yl)phenyl]acetamide

C18H25N6O3+ — CID 69334822

IUPACN-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-(3-hydroxypiperidin-1-yl)phenyl]acetamide
SMILESCC(=O)Nc1cc(N2CCCC(O)C2)ccc1/N=C1\C=N[N+](CCO)=C1N
InChIInChI=1S/C18H24N6O3/c1-12(26)21-16-9-13(23-6-2-3-14(27)11-23)4-5-15(16)22-17-10-20-24(7-8-25)18(17)19/h4-5,9-10,14,25,27H,2-3,6-8,11H2,1H3,(H2,19,20,21,26)/p+1
InChIKeyZPGLNIVCMNQFPM-UHFFFAOYSA-O
MW373.44 g/mol
LogP0.04
Rot. Bonds5

About N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-(3-hydroxypiperidin-1-yl)phenyl]acetamide

N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-(3-hydroxypiperidin-1-yl)phenyl]acetamide (PubChem CID 69334822) has the molecular formula C18H25N6O3+ and a molecular weight of 373.44 g/mol. Its IUPAC name is N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-(3-hydroxypiperidin-1-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-(3-hydroxypiperidin-1-yl)phenyl]acetamide
PubChem CID69334822
Molecular FormulaC18H25N6O3+
Molecular Weight373.44 g/mol
Exact Mass373.20
IUPAC NameN-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-(3-hydroxypiperidin-1-yl)phenyl]acetamide
SMILESCC(=O)Nc1cc(N2CCCC(O)C2)ccc1/N=C1\C=N[N+](CCO)=C1N
InChIInChI=1S/C18H24N6O3/c1-12(26)21-16-9-13(23-6-2-3-14(27)11-23)4-5-15(16)22-17-10-20-24(7-8-25)18(17)19/h4-5,9-10,14,25,27H,2-3,6-8,11H2,1H3,(H2,19,20,21,26)/p+1
InChIKeyZPGLNIVCMNQFPM-UHFFFAOYSA-O
XLogP0.04
TPSA126.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-piperidin-1-ylphenyl]acetamide
CID 69225226
N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-morpholin-4-ylphenyl]acetamide
CID 69224677
[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea
CID 69221469
1-(4-amino-3-methylphenyl)piperidin-3-ol
CID 43502899
[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea
CID 69224697
N-ethyl-4-(3-hydroxypiperidin-1-yl)pyridine-2-carboxamide
CID 60551992
1-[4-hydroxy-3-(methylamino)phenyl]piperidin-3-ol
CID 123879293
[2-[[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea
CID 69221475
1-(3,4-dichlorophenyl)piperidin-3-ol
CID 117012806
1-(1,3-benzodioxol-5-yl)piperidin-3-ol
CID 117012804
ethane;1-(3-fluorophenyl)piperidin-3-ol
CID 171539689
4-[(3R)-3-hydroxypiperidin-1-yl]benzoic acid
CID 94373368

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-(3-hydroxypiperidin-1-yl)phenyl]acetamide?
The IUPAC name of N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-(3-hydroxypiperidin-1-yl)phenyl]acetamide (CID 69334822) is N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-(3-hydroxypiperidin-1-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-(3-hydroxypiperidin-1-yl)phenyl]acetamide?
The canonical SMILES for N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-(3-hydroxypiperidin-1-yl)phenyl]acetamide is CC(=O)Nc1cc(N2CCCC(O)C2)ccc1/N=C1\C=N[N+](CCO)=C1N.
What is the InChIKey of N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-(3-hydroxypiperidin-1-yl)phenyl]acetamide?
The InChIKey is ZPGLNIVCMNQFPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N6O3/c1-12(26)21-16-9-13(23-6-2-3-14(27)11-23)4-5-15(16)22-17-10-20-24(7-8-25)18(17)19/h4-5,9-10,14,25,27H,2-3,6-8,11H2,1H3,(H2,19,20,21,26)/p+1.
What are the key properties of N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-(3-hydroxypiperidin-1-yl)phenyl]acetamide?
N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-(3-hydroxypiperidin-1-yl)phenyl]acetamide has a molecular weight of 373.44 g/mol, XLogP of 0.04, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-(3-hydroxypiperidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 69334822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).