3-[(1-methyl-4-nitropyrazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one

C12H19N5O3 — CID 103080085

IUPAC3-[(1-methyl-4-nitropyrazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one
SMILESCn1cc([N+](=O)[O-])c(NCCC(=O)N2CCCCC2)n1
InChIInChI=1S/C12H19N5O3/c1-15-9-10(17(19)20)12(14-15)13-6-5-11(18)16-7-3-2-4-8-16/h9H,2-8H2,1H3,(H,13,14)
InChIKeyDEBZAOAGDDZABR-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.14
Rot. Bonds5

About 3-[(1-methyl-4-nitropyrazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one

3-[(1-methyl-4-nitropyrazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one (PubChem CID 103080085) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-[(1-methyl-4-nitropyrazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(1-methyl-4-nitropyrazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one
PubChem CID103080085
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name3-[(1-methyl-4-nitropyrazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one
SMILESCn1cc([N+](=O)[O-])c(NCCC(=O)N2CCCCC2)n1
InChIInChI=1S/C12H19N5O3/c1-15-9-10(17(19)20)12(14-15)13-6-5-11(18)16-7-3-2-4-8-16/h9H,2-8H2,1H3,(H,13,14)
InChIKeyDEBZAOAGDDZABR-UHFFFAOYSA-N
XLogP1.14
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[(1-methyl-4-nitropyrazol-3-yl)amino]-1-morpholin-4-ylpropan-1-one
CID 103080086
3-[(1-methyl-4-nitropyrazol-3-yl)amino]-N-propan-2-ylpropanamide
CID 103080080
4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide
CID 103079719
3-[(1-methyl-4-nitropyrazol-3-yl)amino]-N-(2-methylpropyl)propanamide
CID 103080082
1-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]cycloheptan-1-ol
CID 103079975
1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine
CID 103079933
1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine
CID 103079653
2-[(1-methyl-4-nitropyrazol-3-yl)amino]acetamide
CID 103079637
2-[2-[(1-methyl-4-nitropyrazol-3-yl)amino]ethoxy]acetamide
CID 106239305
1-methyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-3-amine
CID 103079679
N-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitropyrazol-3-amine
CID 106177711
N-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine
CID 103080213

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-4-nitropyrazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-[(1-methyl-4-nitropyrazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one (CID 103080085) is 3-[(1-methyl-4-nitropyrazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(1-methyl-4-nitropyrazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(1-methyl-4-nitropyrazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one is Cn1cc([N+](=O)[O-])c(NCCC(=O)N2CCCCC2)n1.
What is the InChIKey of 3-[(1-methyl-4-nitropyrazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one?
The InChIKey is DEBZAOAGDDZABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-15-9-10(17(19)20)12(14-15)13-6-5-11(18)16-7-3-2-4-8-16/h9H,2-8H2,1H3,(H,13,14).
What are the key properties of 3-[(1-methyl-4-nitropyrazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one?
3-[(1-methyl-4-nitropyrazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one has a molecular weight of 281.32 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-4-nitropyrazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 103080085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).