1-cyclopropyl-4-nitro-N-pent-4-yn-2-ylpyrrole-2-carboxamide

C13H15N3O3 — CID 113477563

IUPAC1-cyclopropyl-4-nitro-N-pent-4-yn-2-ylpyrrole-2-carboxamide
SMILESC#CCC(C)NC(=O)c1cc([N+](=O)[O-])cn1C1CC1
InChIInChI=1S/C13H15N3O3/c1-3-4-9(2)14-13(17)12-7-11(16(18)19)8-15(12)10-5-6-10/h1,7-10H,4-6H2,2H3,(H,14,17)
InChIKeySTIKNOILVMODGN-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.87
Rot. Bonds5

About 1-cyclopropyl-4-nitro-N-pent-4-yn-2-ylpyrrole-2-carboxamide

1-cyclopropyl-4-nitro-N-pent-4-yn-2-ylpyrrole-2-carboxamide (PubChem CID 113477563) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-cyclopropyl-4-nitro-N-pent-4-yn-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-4-nitro-N-pent-4-yn-2-ylpyrrole-2-carboxamide
PubChem CID113477563
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name1-cyclopropyl-4-nitro-N-pent-4-yn-2-ylpyrrole-2-carboxamide
SMILESC#CCC(C)NC(=O)c1cc([N+](=O)[O-])cn1C1CC1
InChIInChI=1S/C13H15N3O3/c1-3-4-9(2)14-13(17)12-7-11(16(18)19)8-15(12)10-5-6-10/h1,7-10H,4-6H2,2H3,(H,14,17)
InChIKeySTIKNOILVMODGN-UHFFFAOYSA-N
XLogP1.87
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-N-hex-1-yn-3-yl-4-nitropyrrole-2-carboxamide
CID 106228226
1-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4-nitropyrrole-2-carboxamide
CID 104981753
1-cyclopropyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
CID 106282098
1-cyclopropyl-N-(2,3-dihydroxypropyl)-4-nitropyrrole-2-carboxamide
CID 66176627
1-cyclopropyl-N-(4-methylpiperidin-4-yl)-4-nitropyrrole-2-carboxamide
CID 114696474
N-(azetidin-3-yl)-1-cyclopropyl-4-nitropyrrole-2-carboxamide
CID 66185142
2-[(1-cyclopropyl-4-nitropyrrole-2-carbonyl)-methylamino]propanoic acid
CID 62626748
(1-cyclopropyl-4-nitropyrrol-2-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115966105
1-cyclopropyl-N-[3-(ethylamino)propyl]-4-nitropyrrole-2-carboxamide
CID 43640525
4-amino-1-cyclopropyl-N-(4-hydroxybutan-2-yl)pyrrole-2-carboxamide
CID 83176737
1-cyclopropyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide
CID 106385903
3-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid
CID 43640405

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-nitro-N-pent-4-yn-2-ylpyrrole-2-carboxamide?
The IUPAC name of 1-cyclopropyl-4-nitro-N-pent-4-yn-2-ylpyrrole-2-carboxamide (CID 113477563) is 1-cyclopropyl-4-nitro-N-pent-4-yn-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 1-cyclopropyl-4-nitro-N-pent-4-yn-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 1-cyclopropyl-4-nitro-N-pent-4-yn-2-ylpyrrole-2-carboxamide is C#CCC(C)NC(=O)c1cc([N+](=O)[O-])cn1C1CC1.
What is the InChIKey of 1-cyclopropyl-4-nitro-N-pent-4-yn-2-ylpyrrole-2-carboxamide?
The InChIKey is STIKNOILVMODGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-4-9(2)14-13(17)12-7-11(16(18)19)8-15(12)10-5-6-10/h1,7-10H,4-6H2,2H3,(H,14,17).
What are the key properties of 1-cyclopropyl-4-nitro-N-pent-4-yn-2-ylpyrrole-2-carboxamide?
1-cyclopropyl-4-nitro-N-pent-4-yn-2-ylpyrrole-2-carboxamide has a molecular weight of 261.28 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-nitro-N-pent-4-yn-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 113477563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).