1-cyclopropyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide

C12H14N6O3 — CID 106282098

IUPAC1-cyclopropyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])cn1C1CC1)c1ncn[nH]1
InChIInChI=1S/C12H14N6O3/c1-7(11-13-6-14-16-11)15-12(19)10-4-9(18(20)21)5-17(10)8-2-3-8/h4-8H,2-3H2,1H3,(H,15,19)(H,13,14,16)
InChIKeyIFAKENYJDAISFV-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.34
Rot. Bonds5

About 1-cyclopropyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide

1-cyclopropyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide (PubChem CID 106282098) has the molecular formula C12H14N6O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-cyclopropyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
PubChem CID106282098
Molecular FormulaC12H14N6O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name1-cyclopropyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])cn1C1CC1)c1ncn[nH]1
InChIInChI=1S/C12H14N6O3/c1-7(11-13-6-14-16-11)15-12(19)10-4-9(18(20)21)5-17(10)8-2-3-8/h4-8H,2-3H2,1H3,(H,15,19)(H,13,14,16)
InChIKeyIFAKENYJDAISFV-UHFFFAOYSA-N
XLogP1.34
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4-nitropyrrole-2-carboxamide
CID 104981753
1-cyclopropyl-4-nitro-N-pent-4-yn-2-ylpyrrole-2-carboxamide
CID 113477563
1-cyclopropyl-N-hex-1-yn-3-yl-4-nitropyrrole-2-carboxamide
CID 106228226
2-methyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716363
1-cyclopropyl-N-(4-methylpiperidin-4-yl)-4-nitropyrrole-2-carboxamide
CID 114696474
2-methyl-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
CID 75376448
N-(azetidin-3-yl)-1-cyclopropyl-4-nitropyrrole-2-carboxamide
CID 66185142
1-cyclopropyl-N-[3-(ethylamino)propyl]-4-nitropyrrole-2-carboxamide
CID 43640525
1-cyclopropyl-N-(2,3-dihydroxypropyl)-4-nitropyrrole-2-carboxamide
CID 66176627
2-methoxy-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716205
4-amino-1-propan-2-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
CID 106281034
4-bromo-1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
CID 103741565

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide?
The IUPAC name of 1-cyclopropyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide (CID 106282098) is 1-cyclopropyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-cyclopropyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-cyclopropyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide is CC(NC(=O)c1cc([N+](=O)[O-])cn1C1CC1)c1ncn[nH]1.
What is the InChIKey of 1-cyclopropyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide?
The InChIKey is IFAKENYJDAISFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O3/c1-7(11-13-6-14-16-11)15-12(19)10-4-9(18(20)21)5-17(10)8-2-3-8/h4-8H,2-3H2,1H3,(H,15,19)(H,13,14,16).
What are the key properties of 1-cyclopropyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide?
1-cyclopropyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide has a molecular weight of 290.28 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 106282098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).