1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid

C17H19ClN4O3 — CID 119354371

IUPAC1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)c1nc(C(=O)N2CCC(C(=O)O)C2)nn1-c1ccccc1Cl
InChIInChI=1S/C17H19ClN4O3/c1-10(2)15-19-14(16(23)21-8-7-11(9-21)17(24)25)20-22(15)13-6-4-3-5-12(13)18/h3-6,10-11H,7-9H2,1-2H3,(H,24,25)
InChIKeyLHEXMLVKVGEJHD-UHFFFAOYSA-N
MW362.82 g/mol
LogP2.59
Rot. Bonds4

About 1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid

1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 119354371) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID119354371
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Name1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)c1nc(C(=O)N2CCC(C(=O)O)C2)nn1-c1ccccc1Cl
InChIInChI=1S/C17H19ClN4O3/c1-10(2)15-19-14(16(23)21-8-7-11(9-21)17(24)25)20-22(15)13-6-4-3-5-12(13)18/h3-6,10-11H,7-9H2,1-2H3,(H,24,25)
InChIKeyLHEXMLVKVGEJHD-UHFFFAOYSA-N
XLogP2.59
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119637636
(4-aminopiperidin-1-yl)-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119375282
[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545252
[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397283
1-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122118140
(3R)-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 97013871
2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119348791
[1-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119488771
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119564007
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
CID 119595267
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 110911052
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(4-methylsulfanylpiperidin-1-yl)methanone
CID 136557467

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 119354371) is 1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid is CC(C)c1nc(C(=O)N2CCC(C(=O)O)C2)nn1-c1ccccc1Cl.
What is the InChIKey of 1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LHEXMLVKVGEJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-10(2)15-19-14(16(23)21-8-7-11(9-21)17(24)25)20-22(15)13-6-4-3-5-12(13)18/h3-6,10-11H,7-9H2,1-2H3,(H,24,25).
What are the key properties of 1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid?
1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 362.82 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119354371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).