N-methyl-1-(2-methylpropyl)-3-nitropyrazole-5-carboxamide;N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide

C18H28N8O6 — CID 161146532

IUPACN-methyl-1-(2-methylpropyl)-3-nitropyrazole-5-carboxamide;N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide
SMILESCNC(=O)c1cc([N+](=O)[O-])n(CC(C)C)n1.CNC(=O)c1cc([N+](=O)[O-])nn1CC(C)C
InChIInChI=1S/2C9H14N4O3/c1-6(2)5-12-7(9(14)10-3)4-8(11-12)13(15)16;1-6(2)5-12-8(13(15)16)4-7(11-12)9(14)10-3/h2*4,6H,5H2,1-3H3,(H,10,14)
InChIKeyUOCXCINZLNBCQK-UHFFFAOYSA-N
MW452.47 g/mol
LogP1.61
Rot. Bonds8

About N-methyl-1-(2-methylpropyl)-3-nitropyrazole-5-carboxamide;N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide

N-methyl-1-(2-methylpropyl)-3-nitropyrazole-5-carboxamide;N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide (PubChem CID 161146532) has the molecular formula C18H28N8O6 and a molecular weight of 452.47 g/mol. Its IUPAC name is N-methyl-1-(2-methylpropyl)-3-nitropyrazole-5-carboxamide;N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-1-(2-methylpropyl)-3-nitropyrazole-5-carboxamide;N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide
PubChem CID161146532
Molecular FormulaC18H28N8O6
Molecular Weight452.47 g/mol
Exact Mass452.21
IUPAC NameN-methyl-1-(2-methylpropyl)-3-nitropyrazole-5-carboxamide;N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide
SMILESCNC(=O)c1cc([N+](=O)[O-])n(CC(C)C)n1.CNC(=O)c1cc([N+](=O)[O-])nn1CC(C)C
InChIInChI=1S/2C9H14N4O3/c1-6(2)5-12-7(9(14)10-3)4-8(11-12)13(15)16;1-6(2)5-12-8(13(15)16)4-7(11-12)9(14)10-3/h2*4,6H,5H2,1-3H3,(H,10,14)
InChIKeyUOCXCINZLNBCQK-UHFFFAOYSA-N
XLogP1.61
TPSA180.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide
CID 145428059
3-(3,5-dinitropyrazol-1-yl)-2-methylpropanoic acid
CID 146680362
methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-5-carboxylate
CID 146569735
3-(3,5-dinitropyrazol-1-yl)propanoic acid
CID 146680360
1-[5-(bromomethyl)-3-nitropyrazol-1-yl]propan-2-ol
CID 86684478
ethane;1-ethyl-N-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 176998703
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283212
1-ethyl-N,5-dimethylpyrazole-3-carboxamide
CID 58497357
2-(3,5-dinitropyrazol-1-yl)propanoic acid
CID 146680358
ethyl 1-ethyl-3-nitropyrazole-5-carboxylate
CID 119056313
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19568243
1-(chloromethyl)-5-methyl-3-nitropyrazole
CID 7172341

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-methylpropyl)-3-nitropyrazole-5-carboxamide;N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide?
The IUPAC name of N-methyl-1-(2-methylpropyl)-3-nitropyrazole-5-carboxamide;N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide (CID 161146532) is N-methyl-1-(2-methylpropyl)-3-nitropyrazole-5-carboxamide;N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-methyl-1-(2-methylpropyl)-3-nitropyrazole-5-carboxamide;N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide?
The canonical SMILES for N-methyl-1-(2-methylpropyl)-3-nitropyrazole-5-carboxamide;N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide is CNC(=O)c1cc([N+](=O)[O-])n(CC(C)C)n1.CNC(=O)c1cc([N+](=O)[O-])nn1CC(C)C.
What is the InChIKey of N-methyl-1-(2-methylpropyl)-3-nitropyrazole-5-carboxamide;N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide?
The InChIKey is UOCXCINZLNBCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H14N4O3/c1-6(2)5-12-7(9(14)10-3)4-8(11-12)13(15)16;1-6(2)5-12-8(13(15)16)4-7(11-12)9(14)10-3/h2*4,6H,5H2,1-3H3,(H,10,14).
What are the key properties of N-methyl-1-(2-methylpropyl)-3-nitropyrazole-5-carboxamide;N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide?
N-methyl-1-(2-methylpropyl)-3-nitropyrazole-5-carboxamide;N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide has a molecular weight of 452.47 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methylpropyl)-3-nitropyrazole-5-carboxamide;N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide is sourced from PubChem (CID 161146532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).