N-(azepan-4-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide

C14H22N4O3 — CID 107172299

IUPACN-(azepan-4-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc([N+](=O)[O-])cc1C(=O)NC1CCCNCC1
InChIInChI=1S/C14H22N4O3/c1-10(2)17-9-12(18(20)21)8-13(17)14(19)16-11-4-3-6-15-7-5-11/h8-11,15H,3-7H2,1-2H3,(H,16,19)
InChIKeyUBYFHYDCWDGYKS-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.85
Rot. Bonds4

About N-(azepan-4-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide

N-(azepan-4-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 107172299) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is N-(azepan-4-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(azepan-4-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID107172299
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC NameN-(azepan-4-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc([N+](=O)[O-])cc1C(=O)NC1CCCNCC1
InChIInChI=1S/C14H22N4O3/c1-10(2)17-9-12(18(20)21)8-13(17)14(19)16-11-4-3-6-15-7-5-11/h8-11,15H,3-7H2,1-2H3,(H,16,19)
InChIKeyUBYFHYDCWDGYKS-UHFFFAOYSA-N
XLogP1.85
TPSA89.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.85
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'}

Analyze N-(azepan-4-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-nitro-1-propan-2-yl-N-pyrrolidin-3-ylpyrrole-2-carboxamide
CID 62378968
N-[(1R,2R)-2-aminocyclohexyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 93451475
4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrrole-2-carboxamide
CID 80564905
N-(3-methylpyrrolidin-3-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 107422852
N-(azepan-4-yl)-2-methylpyrazole-3-carboxamide
CID 105059420
2-methyl-5-nitro-N-piperidin-3-ylpyridine-3-carboxamide
CID 119427651
N-but-3-yn-2-yl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 114419022
N-(azetidin-3-yl)-1-cyclopropyl-4-nitropyrrole-2-carboxamide
CID 66185142
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
N-(azepan-4-yl)-3-methoxy-4-nitrobenzamide
CID 105061010
N-[3-(2-hydroxyethoxy)propyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 106305714

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-(azepan-4-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide (CID 107172299) is N-(azepan-4-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-(azepan-4-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-(azepan-4-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cc([N+](=O)[O-])cc1C(=O)NC1CCCNCC1.
What is the InChIKey of N-(azepan-4-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is UBYFHYDCWDGYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-10(2)17-9-12(18(20)21)8-13(17)14(19)16-11-4-3-6-15-7-5-11/h8-11,15H,3-7H2,1-2H3,(H,16,19).
What are the key properties of N-(azepan-4-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
N-(azepan-4-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 294.36 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 107172299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).