2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)acetamide

C12H18N6O5 — CID 19529994

IUPAC2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)NC1CCN(C)CC1
InChIInChI=1S/C12H18N6O5/c1-8-11(17(20)21)12(18(22)23)14-16(8)7-10(19)13-9-3-5-15(2)6-4-9/h9H,3-7H2,1-2H3,(H,13,19)
InChIKeyNUYGTMDEAICWPQ-UHFFFAOYSA-N
MW326.31 g/mol
LogP0.22
Rot. Bonds5

About 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)acetamide

2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)acetamide (PubChem CID 19529994) has the molecular formula C12H18N6O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)acetamide.

Molecular Properties

Compound Name2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)acetamide
PubChem CID19529994
Molecular FormulaC12H18N6O5
Molecular Weight326.31 g/mol
Exact Mass326.13
IUPAC Name2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)NC1CCN(C)CC1
InChIInChI=1S/C12H18N6O5/c1-8-11(17(20)21)12(18(22)23)14-16(8)7-10(19)13-9-3-5-15(2)6-4-9/h9H,3-7H2,1-2H3,(H,13,19)
InChIKeyNUYGTMDEAICWPQ-UHFFFAOYSA-N
XLogP0.22
TPSA136.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 19530085
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 19529197
2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 171981638
3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide
CID 19567852
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
CID 19264941
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7277769
2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide
CID 19529942
N-cyclohexyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749619
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2,3-dihydro-1H-inden-1-yl)acetamide
CID 71959987
N-[1-(dipentylamino)propan-2-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19529940
N-(4-bromo-2-fluorophenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19529862
2-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-N-(1-methylpiperidin-4-yl)acetamide
CID 19505821

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)acetamide?
The IUPAC name of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)acetamide (CID 19529994) is 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)acetamide.
What is the SMILES notation for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)acetamide?
The canonical SMILES for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)acetamide is Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)NC1CCN(C)CC1.
What is the InChIKey of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)acetamide?
The InChIKey is NUYGTMDEAICWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O5/c1-8-11(17(20)21)12(18(22)23)14-16(8)7-10(19)13-9-3-5-15(2)6-4-9/h9H,3-7H2,1-2H3,(H,13,19).
What are the key properties of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)acetamide?
2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)acetamide has a molecular weight of 326.31 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)acetamide is sourced from PubChem (CID 19529994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).