1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoacetyl]amino]-2-nitroguanidine

C8H11N7O4 — CID 135468902

IUPAC1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoacetyl]amino]-2-nitroguanidine
SMILESCc1cc(C)n(C(=O)C(=O)NNC(N)=N[N+](=O)[O-])n1
InChIInChI=1S/C8H11N7O4/c1-4-3-5(2)14(12-4)7(17)6(16)10-11-8(9)13-15(18)19/h3H,1-2H3,(H,10,16)(H3,9,11,13)
InChIKeyFAIRWWCONAJRGH-UHFFFAOYSA-N
MW269.22 g/mol
LogP-1.73
Rot. Bonds1

About 1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoacetyl]amino]-2-nitroguanidine

1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoacetyl]amino]-2-nitroguanidine (PubChem CID 135468902) has the molecular formula C8H11N7O4 and a molecular weight of 269.22 g/mol. Its IUPAC name is 1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoacetyl]amino]-2-nitroguanidine.

Molecular Properties

Compound Name1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoacetyl]amino]-2-nitroguanidine
PubChem CID135468902
Molecular FormulaC8H11N7O4
Molecular Weight269.22 g/mol
Exact Mass269.09
IUPAC Name1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoacetyl]amino]-2-nitroguanidine
SMILESCc1cc(C)n(C(=O)C(=O)NNC(N)=N[N+](=O)[O-])n1
InChIInChI=1S/C8H11N7O4/c1-4-3-5(2)14(12-4)7(17)6(16)10-11-8(9)13-15(18)19/h3H,1-2H3,(H,10,16)(H3,9,11,13)
InChIKeyFAIRWWCONAJRGH-UHFFFAOYSA-N
XLogP-1.73
TPSA157.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 5-1.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethylpyrazole-1-carbothioamide
CID 706477
(Z)-1,4-bis(3,5-dimethylpyrazol-1-yl)but-2-ene-1,4-dione
CID 5412984
[(Z)-[(2Z)-2-acetyloxyimino-1,2-bis(3,5-dimethylpyrazol-1-yl)ethylidene]amino] acetate
CID 16760866
2-bromo-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 12791875
3,4,4-trichloro-1-(3,5-dimethylpyrazol-1-yl)but-3-en-1-one
CID 3891086
1-(5-amino-3-methylpyrazol-1-yl)-2,2,2-trifluoroethanone
CID 110461269
N'-[(Z)-1-aminopropylideneamino]-3,5-dimethylpyrazole-1-carboximidamide
CID 145003152
3,5-dimethyl-1-prop-1-en-2-ylpyrazole
CID 144858886
(3,5-dimethylpyrazol-1-yl)-hydrazinylidene-oxidoazanium
CID 165430146
N-(3,5-dichloroanilino)-2-(3,5-dimethylpyrazol-1-yl)-2-oxoethanimidoyl cyanide
CID 1491176
tert-butyl N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)-1-oxopropan-2-yl]carbamate
CID 98041920
1-(5-amino-3-methylpyrazol-1-yl)-2,2-dimethylpropan-1-one
CID 110460709

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoacetyl]amino]-2-nitroguanidine?
The IUPAC name of 1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoacetyl]amino]-2-nitroguanidine (CID 135468902) is 1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoacetyl]amino]-2-nitroguanidine.
What is the SMILES notation for 1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoacetyl]amino]-2-nitroguanidine?
The canonical SMILES for 1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoacetyl]amino]-2-nitroguanidine is Cc1cc(C)n(C(=O)C(=O)NNC(N)=N[N+](=O)[O-])n1.
What is the InChIKey of 1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoacetyl]amino]-2-nitroguanidine?
The InChIKey is FAIRWWCONAJRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N7O4/c1-4-3-5(2)14(12-4)7(17)6(16)10-11-8(9)13-15(18)19/h3H,1-2H3,(H,10,16)(H3,9,11,13).
What are the key properties of 1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoacetyl]amino]-2-nitroguanidine?
1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoacetyl]amino]-2-nitroguanidine has a molecular weight of 269.22 g/mol, XLogP of -1.73, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoacetyl]amino]-2-nitroguanidine is sourced from PubChem (CID 135468902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).