5-methyl-1-(3-nitrophenyl)-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide

C17H22N6O3 — CID 119532069

IUPAC5-methyl-1-(3-nitrophenyl)-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide
SMILESCCCN(C(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C)C1CCNC1
InChIInChI=1S/C17H22N6O3/c1-3-9-21(15-7-8-18-11-15)17(24)16-12(2)22(20-19-16)13-5-4-6-14(10-13)23(25)26/h4-6,10,15,18H,3,7-9,11H2,1-2H3
InChIKeyOKESZEWHIXXEIC-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.70
Rot. Bonds6

About 5-methyl-1-(3-nitrophenyl)-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide

5-methyl-1-(3-nitrophenyl)-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide (PubChem CID 119532069) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 5-methyl-1-(3-nitrophenyl)-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-(3-nitrophenyl)-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide
PubChem CID119532069
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name5-methyl-1-(3-nitrophenyl)-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide
SMILESCCCN(C(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C)C1CCNC1
InChIInChI=1S/C17H22N6O3/c1-3-9-21(15-7-8-18-11-15)17(24)16-12(2)22(20-19-16)13-5-4-6-14(10-13)23(25)26/h4-6,10,15,18H,3,7-9,11H2,1-2H3
InChIKeyOKESZEWHIXXEIC-UHFFFAOYSA-N
XLogP1.70
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.70
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

N,5-dimethyl-1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide
CID 119553182
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide;hydrochloride
CID 119532288
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
2-chloro-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide
CID 63300545
N,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55523547
N-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 55203806
1-(3-methylphenyl)-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide
CID 119531389
5-methyl-N-propyl-N-pyrrolidin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;hydrochloride
CID 119532120
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119637985
3-(3-nitrophenyl)-N-piperidin-4-yl-N-propylpropanamide
CID 119823365

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-nitrophenyl)-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide?
The IUPAC name of 5-methyl-1-(3-nitrophenyl)-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide (CID 119532069) is 5-methyl-1-(3-nitrophenyl)-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-(3-nitrophenyl)-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-(3-nitrophenyl)-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide is CCCN(C(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C)C1CCNC1.
What is the InChIKey of 5-methyl-1-(3-nitrophenyl)-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide?
The InChIKey is OKESZEWHIXXEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-3-9-21(15-7-8-18-11-15)17(24)16-12(2)22(20-19-16)13-5-4-6-14(10-13)23(25)26/h4-6,10,15,18H,3,7-9,11H2,1-2H3.
What are the key properties of 5-methyl-1-(3-nitrophenyl)-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide?
5-methyl-1-(3-nitrophenyl)-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-nitrophenyl)-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide is sourced from PubChem (CID 119532069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).