1-ethyl-4-nitro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide

C12H16N6O3 — CID 64545761

IUPAC1-ethyl-4-nitro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C12H16N6O3/c1-2-17-7-9(18(20)21)6-10(17)12(19)13-5-3-4-11-14-8-15-16-11/h6-8H,2-5H2,1H3,(H,13,19)(H,14,15,16)
InChIKeyBENHBHIXHYPMAI-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.90
Rot. Bonds7

About 1-ethyl-4-nitro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide

1-ethyl-4-nitro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide (PubChem CID 64545761) has the molecular formula C12H16N6O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1-ethyl-4-nitro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-nitro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide
PubChem CID64545761
Molecular FormulaC12H16N6O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name1-ethyl-4-nitro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C12H16N6O3/c1-2-17-7-9(18(20)21)6-10(17)12(19)13-5-3-4-11-14-8-15-16-11/h6-8H,2-5H2,1H3,(H,13,19)(H,14,15,16)
InChIKeyBENHBHIXHYPMAI-UHFFFAOYSA-N
XLogP0.90
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2-carboxamide
CID 54883343
N-(3-azidopropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 61344558
2-(3-nitrophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 115664013
N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 113282690
1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529660
1-ethyl-N-[(2S)-2-hydroxypropyl]-4-nitropyrrole-2-carboxamide
CID 83058880
1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide
CID 64519526
4-bromo-1-propyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
CID 64530027
1-ethyl-4-nitro-N-(1H-pyrazol-4-yl)pyrrole-2-carboxamide
CID 43639722
1-ethyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide
CID 106385473
1-ethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrrole-2-carboxamide
CID 62541107
5-nitro-2-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyridine-3-carboxamide
CID 64547433

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-nitro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide?
The IUPAC name of 1-ethyl-4-nitro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide (CID 64545761) is 1-ethyl-4-nitro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-ethyl-4-nitro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-ethyl-4-nitro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide is CCn1cc([N+](=O)[O-])cc1C(=O)NCCCc1ncn[nH]1.
What is the InChIKey of 1-ethyl-4-nitro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide?
The InChIKey is BENHBHIXHYPMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O3/c1-2-17-7-9(18(20)21)6-10(17)12(19)13-5-3-4-11-14-8-15-16-11/h6-8H,2-5H2,1H3,(H,13,19)(H,14,15,16).
What are the key properties of 1-ethyl-4-nitro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide?
1-ethyl-4-nitro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide has a molecular weight of 292.30 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-nitro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide is sourced from PubChem (CID 64545761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).