(1,5-dimethylpyrazol-3-yl)-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone

C18H19FN6O — CID 171141722

IUPAC(1,5-dimethylpyrazol-3-yl)-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCC2c2nc(-c3ccc(F)cc3)n[nH]2)nn1C
InChIInChI=1S/C18H19FN6O/c1-11-10-14(23-24(11)2)18(26)25-9-3-4-15(25)17-20-16(21-22-17)12-5-7-13(19)8-6-12/h5-8,10,15H,3-4,9H2,1-2H3,(H,20,21,22)
InChIKeyWVXNIJOWKNISII-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.63
Rot. Bonds3

About (1,5-dimethylpyrazol-3-yl)-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone

(1,5-dimethylpyrazol-3-yl)-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone (PubChem CID 171141722) has the molecular formula C18H19FN6O and a molecular weight of 354.39 g/mol. Its IUPAC name is (1,5-dimethylpyrazol-3-yl)-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1,5-dimethylpyrazol-3-yl)-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone
PubChem CID171141722
Molecular FormulaC18H19FN6O
Molecular Weight354.39 g/mol
Exact Mass354.16
IUPAC Name(1,5-dimethylpyrazol-3-yl)-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCC2c2nc(-c3ccc(F)cc3)n[nH]2)nn1C
InChIInChI=1S/C18H19FN6O/c1-11-10-14(23-24(11)2)18(26)25-9-3-4-15(25)17-20-16(21-22-17)12-5-7-13(19)8-6-12/h5-8,10,15H,3-4,9H2,1-2H3,(H,20,21,22)
InChIKeyWVXNIJOWKNISII-UHFFFAOYSA-N
XLogP2.63
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1,5-dimethylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 87052050
(2S)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 91904920
(1,5-dimethylpyrazol-3-yl)-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 86888139
[2-(4-fluorophenyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-3-yl)methanone
CID 55758691
1-[(2R)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68689661
(1,5-dimethylpyrazol-3-yl)-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95762416
[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 97252746
2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 136518832
(7-fluoro-1-benzofuran-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 71908555
[1-(4-fluorophenyl)cyclopentyl]-[(2R)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 51492718
tert-butyl 2-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate
CID 66629137
(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)-[2-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70770940

Frequently Asked Questions

What is the IUPAC name of (1,5-dimethylpyrazol-3-yl)-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (1,5-dimethylpyrazol-3-yl)-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone (CID 171141722) is (1,5-dimethylpyrazol-3-yl)-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1,5-dimethylpyrazol-3-yl)-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (1,5-dimethylpyrazol-3-yl)-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone is Cc1cc(C(=O)N2CCCC2c2nc(-c3ccc(F)cc3)n[nH]2)nn1C.
What is the InChIKey of (1,5-dimethylpyrazol-3-yl)-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone?
The InChIKey is WVXNIJOWKNISII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O/c1-11-10-14(23-24(11)2)18(26)25-9-3-4-15(25)17-20-16(21-22-17)12-5-7-13(19)8-6-12/h5-8,10,15H,3-4,9H2,1-2H3,(H,20,21,22).
What are the key properties of (1,5-dimethylpyrazol-3-yl)-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone?
(1,5-dimethylpyrazol-3-yl)-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone has a molecular weight of 354.39 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethylpyrazol-3-yl)-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 171141722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).