4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrrole-2-carboxamide

C13H20N4O3 — CID 80564905

IUPAC4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrrole-2-carboxamide
SMILESCC(C)n1cc([N+](=O)[O-])cc1C(=O)NCC1CCNC1
InChIInChI=1S/C13H20N4O3/c1-9(2)16-8-11(17(19)20)5-12(16)13(18)15-7-10-3-4-14-6-10/h5,8-10,14H,3-4,6-7H2,1-2H3,(H,15,18)
InChIKeyORYPEQMCOPUBRH-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.32
Rot. Bonds5

About 4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrrole-2-carboxamide

4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrrole-2-carboxamide (PubChem CID 80564905) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrrole-2-carboxamide
PubChem CID80564905
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrrole-2-carboxamide
SMILESCC(C)n1cc([N+](=O)[O-])cc1C(=O)NCC1CCNC1
InChIInChI=1S/C13H20N4O3/c1-9(2)16-8-11(17(19)20)5-12(16)13(18)15-7-10-3-4-14-6-10/h5,8-10,14H,3-4,6-7H2,1-2H3,(H,15,18)
InChIKeyORYPEQMCOPUBRH-UHFFFAOYSA-N
XLogP1.32
TPSA89.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.32
H-Bond Donors ≤ 52
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

4-nitro-1-propan-2-yl-N-pyrrolidin-3-ylpyrrole-2-carboxamide
CID 62378968
N-(azepan-4-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 107172299
4-nitro-N-(pyrrolidin-3-ylmethyl)benzamide
CID 80564436
4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide
CID 106223247
N-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 107318729
ethyl 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate
CID 60816768
N-[3-(2-hydroxyethoxy)propyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 106305714
2-(3-nitrophenyl)-N-(pyrrolidin-3-ylmethyl)acetamide
CID 91660403
4-chloro-N-(2-piperidin-3-ylethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 63628711
N-[(1R,2R)-2-aminocyclohexyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 93451475
2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462651
1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide
CID 119460752

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of 4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrrole-2-carboxamide (CID 80564905) is 4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrrole-2-carboxamide is CC(C)n1cc([N+](=O)[O-])cc1C(=O)NCC1CCNC1.
What is the InChIKey of 4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is ORYPEQMCOPUBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-9(2)16-8-11(17(19)20)5-12(16)13(18)15-7-10-3-4-14-6-10/h5,8-10,14H,3-4,6-7H2,1-2H3,(H,15,18).
What are the key properties of 4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrrole-2-carboxamide?
4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 280.33 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 80564905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).