ethane;1-methyl-4-nitropyrazole-3-carboxamide

C7H12N4O3 — CID 145224461

IUPACethane;1-methyl-4-nitropyrazole-3-carboxamide
SMILESCC.Cn1cc([N+](=O)[O-])c(C(N)=O)n1
InChIInChI=1S/C5H6N4O3.C2H6/c1-8-2-3(9(11)12)4(7-8)5(6)10;1-2/h2H,1H3,(H2,6,10);1-2H3
InChIKeyHWSYVEKPBZMOGZ-UHFFFAOYSA-N
MW200.20 g/mol
LogP0.45
Rot. Bonds2

About ethane;1-methyl-4-nitropyrazole-3-carboxamide

ethane;1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 145224461) has the molecular formula C7H12N4O3 and a molecular weight of 200.20 g/mol. Its IUPAC name is ethane;1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Nameethane;1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID145224461
Molecular FormulaC7H12N4O3
Molecular Weight200.20 g/mol
Exact Mass200.09
IUPAC Nameethane;1-methyl-4-nitropyrazole-3-carboxamide
SMILESCC.Cn1cc([N+](=O)[O-])c(C(N)=O)n1
InChIInChI=1S/C5H6N4O3.C2H6/c1-8-2-3(9(11)12)4(7-8)5(6)10;1-2/h2H,1H3,(H2,6,10);1-2H3
InChIKeyHWSYVEKPBZMOGZ-UHFFFAOYSA-N
XLogP0.45
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-nitropyrazole-3-carbonyl chloride
CID 19619555
(2S)-2-(3-carbamoyl-4-nitropyrazol-1-yl)propanoic acid
CID 124744662
1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide
CID 19263922
1-methyl-4-nitro-N-propylpyrazole-3-carboxamide
CID 4592977
2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]acetic acid
CID 1204533
ethyl 4-(3-carbamoyl-4-nitropyrazol-1-yl)butanoate
CID 163333250
1-methyl-4-nitro-N-phenylpyrazole-3-carboxamide
CID 536040
N-butyl-1-methyl-4-nitropyrazole-3-carboxamide
CID 3945848
1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-nitropyrazole-3-carboxamide
CID 138695018
2-[(1-methyl-4-nitropyrazol-3-yl)amino]acetamide
CID 103079637
1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide
CID 19263859
3-carbamoyl-1-methylpyrazole-4-carboxylic acid
CID 19623313

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of ethane;1-methyl-4-nitropyrazole-3-carboxamide (CID 145224461) is ethane;1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for ethane;1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for ethane;1-methyl-4-nitropyrazole-3-carboxamide is CC.Cn1cc([N+](=O)[O-])c(C(N)=O)n1.
What is the InChIKey of ethane;1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is HWSYVEKPBZMOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O3.C2H6/c1-8-2-3(9(11)12)4(7-8)5(6)10;1-2/h2H,1H3,(H2,6,10);1-2H3.
What are the key properties of ethane;1-methyl-4-nitropyrazole-3-carboxamide?
ethane;1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 200.20 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 145224461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).