1-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2-carboxamide

C9H10N6O3 — CID 54883343

IUPAC1-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H10N6O3/c1-14-4-6(15(17)18)2-7(14)9(16)10-3-8-11-5-12-13-8/h2,4-5H,3H2,1H3,(H,10,16)(H,11,12,13)
InChIKeyKIPMJDAHSVUKHI-UHFFFAOYSA-N
MW250.22 g/mol
LogP-0.02
Rot. Bonds4

About 1-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2-carboxamide

1-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2-carboxamide (PubChem CID 54883343) has the molecular formula C9H10N6O3 and a molecular weight of 250.22 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2-carboxamide
PubChem CID54883343
Molecular FormulaC9H10N6O3
Molecular Weight250.22 g/mol
Exact Mass250.08
IUPAC Name1-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H10N6O3/c1-14-4-6(15(17)18)2-7(14)9(16)10-3-8-11-5-12-13-8/h2,4-5H,3H2,1H3,(H,10,16)(H,11,12,13)
InChIKeyKIPMJDAHSVUKHI-UHFFFAOYSA-N
XLogP-0.02
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 5-0.02
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-methyl-4-nitro-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide
CID 36714081
1-ethyl-4-nitro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide
CID 64545761
2-fluoro-3-methyl-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 103297192
1-methyl-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 114693730
N-[[2-(aminomethyl)phenyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 62950260
1-methyl-4-nitro-N-(1H-pyrazol-5-yl)pyrrole-2-carboxamide
CID 61393253
4-chloro-1-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
CID 64545994
1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide
CID 55100818
N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 115364536
N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106845787
5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide
CID 54883391
N-(5-bromo-2-pyridinyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 60699295

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2-carboxamide (CID 54883343) is 1-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2-carboxamide is Cn1cc([N+](=O)[O-])cc1C(=O)NCc1ncn[nH]1.
What is the InChIKey of 1-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is KIPMJDAHSVUKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O3/c1-14-4-6(15(17)18)2-7(14)9(16)10-3-8-11-5-12-13-8/h2,4-5H,3H2,1H3,(H,10,16)(H,11,12,13).
What are the key properties of 1-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2-carboxamide?
1-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 250.22 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 54883343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).