5-[(2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole

C18H22N6 — CID 91653818

IUPAC5-[(2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole
SMILESCc1c(CN2CCC[C@H]2c2nc(-c3ccccc3)n[nH]2)cnn1C
InChIInChI=1S/C18H22N6/c1-13-15(11-19-23(13)2)12-24-10-6-9-16(24)18-20-17(21-22-18)14-7-4-3-5-8-14/h3-5,7-8,11,16H,6,9-10,12H2,1-2H3,(H,20,21,22)/t16-/m0/s1
InChIKeyJTKHBYBKACQSRW-INIZCTEOSA-N
MW322.42 g/mol
LogP2.85
Rot. Bonds4

About 5-[(2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole

5-[(2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole (PubChem CID 91653818) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 5-[(2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole
PubChem CID91653818
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name5-[(2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole
SMILESCc1c(CN2CCC[C@H]2c2nc(-c3ccccc3)n[nH]2)cnn1C
InChIInChI=1S/C18H22N6/c1-13-15(11-19-23(13)2)12-24-10-6-9-16(24)18-20-17(21-22-18)14-7-4-3-5-8-14/h3-5,7-8,11,16H,6,9-10,12H2,1-2H3,(H,20,21,22)/t16-/m0/s1
InChIKeyJTKHBYBKACQSRW-INIZCTEOSA-N
XLogP2.85
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine
CID 91653959
2-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine
CID 91653815
3-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 124568419
2-methyl-4-[[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyrimidine
CID 126468199
8-benzyl-2-[(2R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine
CID 92622054
(1,5-dimethylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 87052050
2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-6-(2-methylimidazol-1-yl)pyridine
CID 110253556
(3S)-3-hydroxy-4-methyl-1-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pentan-1-one
CID 99776576
4-[(2R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]-N-methylpyrimidin-2-amine
CID 124965793
5-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole
CID 127674473
5-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 127712850
(2R)-2-amino-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 120873617

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole?
The IUPAC name of 5-[(2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole (CID 91653818) is 5-[(2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole is Cc1c(CN2CCC[C@H]2c2nc(-c3ccccc3)n[nH]2)cnn1C.
What is the InChIKey of 5-[(2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole?
The InChIKey is JTKHBYBKACQSRW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N6/c1-13-15(11-19-23(13)2)12-24-10-6-9-16(24)18-20-17(21-22-18)14-7-4-3-5-8-14/h3-5,7-8,11,16H,6,9-10,12H2,1-2H3,(H,20,21,22)/t16-/m0/s1.
What are the key properties of 5-[(2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole?
5-[(2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole has a molecular weight of 322.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 91653818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).