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

C9H10N6O3 — CID 64510114

IUPACN-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide
SMILESCN(Cc1ncn[nH]1)C(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C9H10N6O3/c1-14(4-8-11-5-12-13-8)9(16)7-2-6(3-10-7)15(17)18/h2-3,5,10H,4H2,1H3,(H,11,12,13)
InChIKeyJATLFHIFBSMJFT-UHFFFAOYSA-N
MW250.22 g/mol
LogP0.31
Rot. Bonds4

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

N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide (PubChem CID 64510114) has the molecular formula C9H10N6O3 and a molecular weight of 250.22 g/mol. Its IUPAC name is N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide
PubChem CID64510114
Molecular FormulaC9H10N6O3
Molecular Weight250.22 g/mol
Exact Mass250.08
IUPAC NameN-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide
SMILESCN(Cc1ncn[nH]1)C(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C9H10N6O3/c1-14(4-8-11-5-12-13-8)9(16)7-2-6(3-10-7)15(17)18/h2-3,5,10H,4H2,1H3,(H,11,12,13)
InChIKeyJATLFHIFBSMJFT-UHFFFAOYSA-N
XLogP0.31
TPSA120.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(4-bromophenyl)methyl]-N-methyl-4-nitro-1H-pyrrole-2-carboxamide
CID 60674521
N,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512232
N-methyl-6-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrazine-3-carboxamide
CID 64510855
N-methyl-2-(3-nitrophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64511055
N-methyl-4-methylsulfanyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64510480
4-methoxy-N-methyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64511043
N-methyl-3-(methylamino)-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64516792
methyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate
CID 54943132
3-hydroxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512231
N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64518617
N-methyl-4-nitro-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide
CID 79716251
3,4,5-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64511269

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide (CID 64510114) is N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide is CN(Cc1ncn[nH]1)C(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is JATLFHIFBSMJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O3/c1-14(4-8-11-5-12-13-8)9(16)7-2-6(3-10-7)15(17)18/h2-3,5,10H,4H2,1H3,(H,11,12,13).
What are the key properties of N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide?
N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 250.22 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 64510114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).