1-cyclopropyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide

C13H14N4O3 — CID 106385903

IUPAC1-cyclopropyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(NCc1cc[nH]c1)c1cc([N+](=O)[O-])cn1C1CC1
InChIInChI=1S/C13H14N4O3/c18-13(15-7-9-3-4-14-6-9)12-5-11(17(19)20)8-16(12)10-1-2-10/h3-6,8,10,14H,1-2,7H2,(H,15,18)
InChIKeySLJKABREEMMOJZ-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.99
Rot. Bonds5

About 1-cyclopropyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide

1-cyclopropyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide (PubChem CID 106385903) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-cyclopropyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide
PubChem CID106385903
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name1-cyclopropyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(NCc1cc[nH]c1)c1cc([N+](=O)[O-])cn1C1CC1
InChIInChI=1S/C13H14N4O3/c18-13(15-7-9-3-4-14-6-9)12-5-11(17(19)20)8-16(12)10-1-2-10/h3-6,8,10,14H,1-2,7H2,(H,15,18)
InChIKeySLJKABREEMMOJZ-UHFFFAOYSA-N
XLogP1.99
TPSA92.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.99
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-ethyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide
CID 106385473
1-cyclopropyl-N-(2,3-dihydroxypropyl)-4-nitropyrrole-2-carboxamide
CID 66176627
N-(azetidin-3-yl)-1-cyclopropyl-4-nitropyrrole-2-carboxamide
CID 66185142
1-cyclopropyl-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide
CID 104971817
1-cyclopropyl-N-[3-(ethylamino)propyl]-4-nitropyrrole-2-carboxamide
CID 43640525
N,1-dicyclopropyl-N-(2-hydroxyethyl)-4-nitropyrrole-2-carboxamide
CID 43640511
1-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4-nitropyrrole-2-carboxamide
CID 104981753
1-cyclopropyl-N-(4-methylpiperidin-4-yl)-4-nitropyrrole-2-carboxamide
CID 114696474
1-cyclopropyl-N-(6-fluoro-2-pyridinyl)-4-nitropyrrole-2-carboxamide
CID 104820938
1-cyclopropyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
CID 106282098
1-cyclopropyl-4-nitro-N-pent-4-yn-2-ylpyrrole-2-carboxamide
CID 113477563
4,5-difluoro-2-nitro-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 106384628

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of 1-cyclopropyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide (CID 106385903) is 1-cyclopropyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-cyclopropyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for 1-cyclopropyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide is O=C(NCc1cc[nH]c1)c1cc([N+](=O)[O-])cn1C1CC1.
What is the InChIKey of 1-cyclopropyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is SLJKABREEMMOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c18-13(15-7-9-3-4-14-6-9)12-5-11(17(19)20)8-16(12)10-1-2-10/h3-6,8,10,14H,1-2,7H2,(H,15,18).
What are the key properties of 1-cyclopropyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide?
1-cyclopropyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 274.28 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 106385903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).