4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide

C13H17N3O3 — CID 106223247

IUPAC4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide
SMILESC#CCCCNC(=O)c1cc([N+](=O)[O-])cn1C(C)C
InChIInChI=1S/C13H17N3O3/c1-4-5-6-7-14-13(17)12-8-11(16(18)19)9-15(12)10(2)3/h1,8-10H,5-7H2,2-3H3,(H,14,17)
InChIKeyOCLQBOVXUFHYQT-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.12
Rot. Bonds6

About 4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide

4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 106223247) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID106223247
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide
SMILESC#CCCCNC(=O)c1cc([N+](=O)[O-])cn1C(C)C
InChIInChI=1S/C13H17N3O3/c1-4-5-6-7-14-13(17)12-8-11(16(18)19)9-15(12)10(2)3/h1,8-10H,5-7H2,2-3H3,(H,14,17)
InChIKeyOCLQBOVXUFHYQT-UHFFFAOYSA-N
XLogP2.12
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-nitro-N-pent-4-ynyl-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

N-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 107318729
4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide
CID 106223263
N-[3-(2-hydroxyethoxy)propyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 106305714
N-but-3-yn-2-yl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 114419022
ethyl 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate
CID 60816768
1-[[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449377
N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106131181
4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrrole-2-carboxamide
CID 80564905
2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]pentanoic acid
CID 43640230
4-nitro-1-propan-2-yl-N-pyrrolidin-3-ylpyrrole-2-carboxamide
CID 62378968
N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106845787
N-(4-chloro-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 104820971

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide (CID 106223247) is 4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide is C#CCCCNC(=O)c1cc([N+](=O)[O-])cn1C(C)C.
What is the InChIKey of 4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is OCLQBOVXUFHYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-4-5-6-7-14-13(17)12-8-11(16(18)19)9-15(12)10(2)3/h1,8-10H,5-7H2,2-3H3,(H,14,17).
What are the key properties of 4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide?
4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 263.30 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 106223247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).