[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone

C15H18N6O3 — CID 119651220

IUPAC[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone
SMILESCNCC1CCCN1C(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C15H18N6O3/c1-16-9-13-6-3-7-19(13)15(22)14-10-20(18-17-14)11-4-2-5-12(8-11)21(23)24/h2,4-5,8,10,13,16H,3,6-7,9H2,1H3
InChIKeyAURBXHPVAIWKBO-UHFFFAOYSA-N
MW330.35 g/mol
LogP1.00
Rot. Bonds5

About [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone

[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone (PubChem CID 119651220) has the molecular formula C15H18N6O3 and a molecular weight of 330.35 g/mol. Its IUPAC name is [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone
PubChem CID119651220
Molecular FormulaC15H18N6O3
Molecular Weight330.35 g/mol
Exact Mass330.14
IUPAC Name[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone
SMILESCNCC1CCCN1C(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C15H18N6O3/c1-16-9-13-6-3-7-19(13)15(22)14-10-20(18-17-14)11-4-2-5-12(8-11)21(23)24/h2,4-5,8,10,13,16H,3,6-7,9H2,1H3
InChIKeyAURBXHPVAIWKBO-UHFFFAOYSA-N
XLogP1.00
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119492160
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 81484224
(3-aminopiperidin-1-yl)-[1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride
CID 119380584
1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167190
[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 115316370
1-(3-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide
CID 119513445
(2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81483960
[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
CID 119649039
[(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 124698513
[1-(3-fluorophenyl)pyrazol-3-yl]-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124687400
N-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 120826695
3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256204

Frequently Asked Questions

What is the IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone?
The IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone (CID 119651220) is [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone.
What is the SMILES notation for [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone?
The canonical SMILES for [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone is CNCC1CCCN1C(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1.
What is the InChIKey of [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone?
The InChIKey is AURBXHPVAIWKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O3/c1-16-9-13-6-3-7-19(13)15(22)14-10-20(18-17-14)11-4-2-5-12(8-11)21(23)24/h2,4-5,8,10,13,16H,3,6-7,9H2,1H3.
What are the key properties of [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone?
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone has a molecular weight of 330.35 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone is sourced from PubChem (CID 119651220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).