N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-4-methylpyrazin-4-ium-2-carboxamide

C12H18N5O3+ — CID 8991053

IUPACN-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-4-methylpyrazin-4-ium-2-carboxamide
SMILESC/C(=N/O)C(=O)NCCCNC(=O)c1c[n+](C)ccn1
InChIInChI=1S/C12H17N5O3/c1-9(16-20)11(18)14-4-3-5-15-12(19)10-8-17(2)7-6-13-10/h6-8H,3-5H2,1-2H3,(H2-,14,15,18,19,20)/p+1
InChIKeyCCMWDVITLXKURX-UHFFFAOYSA-O
MW280.31 g/mol
LogP-1.01
Rot. Bonds6

About N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-4-methylpyrazin-4-ium-2-carboxamide

N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-4-methylpyrazin-4-ium-2-carboxamide (PubChem CID 8991053) has the molecular formula C12H18N5O3+ and a molecular weight of 280.31 g/mol. Its IUPAC name is N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-4-methylpyrazin-4-ium-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-4-methylpyrazin-4-ium-2-carboxamide
PubChem CID8991053
Molecular FormulaC12H18N5O3+
Molecular Weight280.31 g/mol
Exact Mass280.14
IUPAC NameN-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-4-methylpyrazin-4-ium-2-carboxamide
SMILESC/C(=N/O)C(=O)NCCCNC(=O)c1c[n+](C)ccn1
InChIInChI=1S/C12H17N5O3/c1-9(16-20)11(18)14-4-3-5-15-12(19)10-8-17(2)7-6-13-10/h6-8H,3-5H2,1-2H3,(H2-,14,15,18,19,20)/p+1
InChIKeyCCMWDVITLXKURX-UHFFFAOYSA-O
XLogP-1.01
TPSA107.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-4-methylpyrazin-4-ium-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-1-methylpyridin-1-ium-4-carboxamide
CID 8991051
N-[2-[[(2Z)-2-hydroxyiminoacetyl]amino]ethyl]-4-methylpyrazin-4-ium-2-carboxamide
CID 8991039
N-[2-[(2,2-dichloroacetyl)amino]ethyl]-4-methylpyrazin-4-ium-2-carboxamide
CID 8991081
N-(4-amino-4-hydroxyiminobutyl)pyrazine-2-carboxamide
CID 76953270
N-(3-acetamidopropyl)-1,3-thiazole-4-carboxamide
CID 84557796
N-[10-(pyrazine-2-carbonylamino)decyl]pyrazine-2-carboxamide
CID 71517100
N-[6-(pyridine-2-carbonylamino)hexyl]pyridine-2-carboxamide;hydrochloride
CID 54601367
N-(5-hydroxypentyl)pyrazine-2-carboxamide
CID 108796814
4-[2-(dimethylamino)ethylamino]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
CID 109207266
tert-butyl N-[2-oxo-2-[3-(pyrazine-2-carbonylamino)propylamino]ethyl]carbamate
CID 108918789
N-(3-amino-3-hydroxyiminopropyl)-1,3-thiazole-4-carboxamide
CID 76982242
4-bromo-N-dodecylpyridine-2-carboxamide
CID 132587561

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-4-methylpyrazin-4-ium-2-carboxamide?
The IUPAC name of N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-4-methylpyrazin-4-ium-2-carboxamide (CID 8991053) is N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-4-methylpyrazin-4-ium-2-carboxamide.
What is the SMILES notation for N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-4-methylpyrazin-4-ium-2-carboxamide?
The canonical SMILES for N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-4-methylpyrazin-4-ium-2-carboxamide is C/C(=N/O)C(=O)NCCCNC(=O)c1c[n+](C)ccn1.
What is the InChIKey of N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-4-methylpyrazin-4-ium-2-carboxamide?
The InChIKey is CCMWDVITLXKURX-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17N5O3/c1-9(16-20)11(18)14-4-3-5-15-12(19)10-8-17(2)7-6-13-10/h6-8H,3-5H2,1-2H3,(H2-,14,15,18,19,20)/p+1.
What are the key properties of N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-4-methylpyrazin-4-ium-2-carboxamide?
N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-4-methylpyrazin-4-ium-2-carboxamide has a molecular weight of 280.31 g/mol, XLogP of -1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-4-methylpyrazin-4-ium-2-carboxamide is sourced from PubChem (CID 8991053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).