3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid

C15H15N5O5 — CID 119256204

IUPAC3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2cn(-c3cccc([N+](=O)[O-])c3)nn2)C1
InChIInChI=1S/C15H15N5O5/c1-15(14(22)23)5-6-18(9-15)13(21)12-8-19(17-16-12)10-3-2-4-11(7-10)20(24)25/h2-4,7-8H,5-6,9H2,1H3,(H,22,23)
InChIKeyVVPSIVMQZLNHLH-UHFFFAOYSA-N
MW345.32 g/mol
LogP1.11
Rot. Bonds4

About 3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 119256204) has the molecular formula C15H15N5O5 and a molecular weight of 345.32 g/mol. Its IUPAC name is 3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID119256204
Molecular FormulaC15H15N5O5
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC Name3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2cn(-c3cccc([N+](=O)[O-])c3)nn2)C1
InChIInChI=1S/C15H15N5O5/c1-15(14(22)23)5-6-18(9-15)13(21)12-8-19(17-16-12)10-3-2-4-11(7-10)20(24)25/h2-4,7-8H,5-6,9H2,1H3,(H,22,23)
InChIKeyVVPSIVMQZLNHLH-UHFFFAOYSA-N
XLogP1.11
TPSA131.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 51.11
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-methyl-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256743
(3R)-1-[1-(4-fluorophenyl)triazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 129415168
1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167190
3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63142915
3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 55166924
[3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119492160
(3-aminopiperidin-1-yl)-[1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride
CID 119380584
1-[methyl-[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120539960
3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145879
3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid
CID 63133702
N-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide
CID 126833761
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119651220

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 119256204) is 3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2cn(-c3cccc([N+](=O)[O-])c3)nn2)C1.
What is the InChIKey of 3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VVPSIVMQZLNHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O5/c1-15(14(22)23)5-6-18(9-15)13(21)12-8-19(17-16-12)10-3-2-4-11(7-10)20(24)25/h2-4,7-8H,5-6,9H2,1H3,(H,22,23).
What are the key properties of 3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 345.32 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).