4-cyano-1-methylpyrazol-1-ium-1-carboxamide

C6H7N4O+ — CID 173218556

IUPAC4-cyano-1-methylpyrazol-1-ium-1-carboxamide
SMILESC[N+]1(C(N)=O)C=C(C#N)C=N1
InChIInChI=1S/C6H6N4O/c1-10(6(8)11)4-5(2-7)3-9-10/h3-4H,1H3,(H-,8,11)/p+1
InChIKeyUZQLRXCEUPUDOU-UHFFFAOYSA-O
MW151.15 g/mol
LogP-0.08
Rot. Bonds

About 4-cyano-1-methylpyrazol-1-ium-1-carboxamide

4-cyano-1-methylpyrazol-1-ium-1-carboxamide (PubChem CID 173218556) has the molecular formula C6H7N4O+ and a molecular weight of 151.15 g/mol. Its IUPAC name is 4-cyano-1-methylpyrazol-1-ium-1-carboxamide.

Molecular Properties

Compound Name4-cyano-1-methylpyrazol-1-ium-1-carboxamide
PubChem CID173218556
Molecular FormulaC6H7N4O+
Molecular Weight151.15 g/mol
Exact Mass151.06
IUPAC Name4-cyano-1-methylpyrazol-1-ium-1-carboxamide
SMILESC[N+]1(C(N)=O)C=C(C#N)C=N1
InChIInChI=1S/C6H6N4O/c1-10(6(8)11)4-5(2-7)3-9-10/h3-4H,1H3,(H-,8,11)/p+1
InChIKeyUZQLRXCEUPUDOU-UHFFFAOYSA-O
XLogP-0.08
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.15
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethylpyrazol-1-ium-4-carbonitrile
CID 123338072
3-acetyl-2-methyl-2,3-dihydropyridine-5-carbonitrile
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2-[(4-cyanopyrimidin-2-yl)-ethylamino]acetamide
CID 107545435
2-(2-cyano-4-pyridinyl)propanamide
CID 166846712
2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 47003260
3-cyanopyrazine-2-carboxamide
CID 12747373
3-cyano-N-(diaminomethylidene)-6-hydroxy-2-methylbenzamide
CID 146508171
3-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanamide
CID 106096716
2-[(3-amino-4-cyano-2-pyridinyl)-ethylamino]acetamide
CID 103101208
cyclobuta-1,3-diene-1,3-dicarbonitrile
CID 101482688
2-[(5-amino-6-cyano-2-pyridinyl)amino]-2-methylpropanamide
CID 103468133
2-amino-4-methylpyridine-3-carbonitrile;2-amino-4-methylpyridine-3-carboxylic acid
CID 161035113

Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-methylpyrazol-1-ium-1-carboxamide?
The IUPAC name of 4-cyano-1-methylpyrazol-1-ium-1-carboxamide (CID 173218556) is 4-cyano-1-methylpyrazol-1-ium-1-carboxamide.
What is the SMILES notation for 4-cyano-1-methylpyrazol-1-ium-1-carboxamide?
The canonical SMILES for 4-cyano-1-methylpyrazol-1-ium-1-carboxamide is C[N+]1(C(N)=O)C=C(C#N)C=N1.
What is the InChIKey of 4-cyano-1-methylpyrazol-1-ium-1-carboxamide?
The InChIKey is UZQLRXCEUPUDOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H6N4O/c1-10(6(8)11)4-5(2-7)3-9-10/h3-4H,1H3,(H-,8,11)/p+1.
What are the key properties of 4-cyano-1-methylpyrazol-1-ium-1-carboxamide?
4-cyano-1-methylpyrazol-1-ium-1-carboxamide has a molecular weight of 151.15 g/mol, XLogP of -0.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-methylpyrazol-1-ium-1-carboxamide is sourced from PubChem (CID 173218556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).