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

C18H20N6O — CID 87052050

IUPAC(1,5-dimethylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCC2c2nc(-c3ccccc3)n[nH]2)nn1C
InChIInChI=1S/C18H20N6O/c1-12-11-14(22-23(12)2)18(25)24-10-6-9-15(24)17-19-16(20-21-17)13-7-4-3-5-8-13/h3-5,7-8,11,15H,6,9-10H2,1-2H3,(H,19,20,21)
InChIKeyFWOXFZRRIPUYBD-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.49
Rot. Bonds3

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

(1,5-dimethylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 87052050) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is (1,5-dimethylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1,5-dimethylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID87052050
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name(1,5-dimethylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCC2c2nc(-c3ccccc3)n[nH]2)nn1C
InChIInChI=1S/C18H20N6O/c1-12-11-14(22-23(12)2)18(25)24-10-6-9-15(24)17-19-16(20-21-17)13-7-4-3-5-8-13/h3-5,7-8,11,15H,6,9-10H2,1-2H3,(H,19,20,21)
InChIKeyFWOXFZRRIPUYBD-UHFFFAOYSA-N
XLogP2.49
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1,5-dimethylpyrazol-3-yl)-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone
CID 171141722
[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
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2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
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(2R)-2-amino-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 120873617
(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
(2-methoxy-3-pyridinyl)-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
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[(2S)-4-methylmorpholin-2-yl]-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 99776573
(1-phenylcyclopropyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 87052044
(7-fluoro-1-benzofuran-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
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(2R)-N-(4-methoxyphenyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (1,5-dimethylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (1,5-dimethylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 87052050) is (1,5-dimethylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1,5-dimethylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (1,5-dimethylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is Cc1cc(C(=O)N2CCCC2c2nc(-c3ccccc3)n[nH]2)nn1C.
What is the InChIKey of (1,5-dimethylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is FWOXFZRRIPUYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-12-11-14(22-23(12)2)18(25)24-10-6-9-15(24)17-19-16(20-21-17)13-7-4-3-5-8-13/h3-5,7-8,11,15H,6,9-10H2,1-2H3,(H,19,20,21).
What are the key properties of (1,5-dimethylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
(1,5-dimethylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 336.40 g/mol, XLogP of 2.49, 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-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 87052050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).