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

C17H18N6O — CID 87052047

IUPAC(2-methylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCn1nccc1C(=O)N1CCCC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H18N6O/c1-22-14(9-10-18-22)17(24)23-11-5-8-13(23)16-19-15(20-21-16)12-6-3-2-4-7-12/h2-4,6-7,9-10,13H,5,8,11H2,1H3,(H,19,20,21)
InChIKeyWJLJUYURVODTJC-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.18
Rot. Bonds3

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

(2-methylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 87052047) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is (2-methylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID87052047
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name(2-methylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCn1nccc1C(=O)N1CCCC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H18N6O/c1-22-14(9-10-18-22)17(24)23-11-5-8-13(23)16-19-15(20-21-16)12-6-3-2-4-7-12/h2-4,6-7,9-10,13H,5,8,11H2,1H3,(H,19,20,21)
InChIKeyWJLJUYURVODTJC-UHFFFAOYSA-N
XLogP2.18
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-methylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 87052047) is (2-methylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-methylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-methylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is Cn1nccc1C(=O)N1CCCC1c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of (2-methylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is WJLJUYURVODTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-22-14(9-10-18-22)17(24)23-11-5-8-13(23)16-19-15(20-21-16)12-6-3-2-4-7-12/h2-4,6-7,9-10,13H,5,8,11H2,1H3,(H,19,20,21).
What are the key properties of (2-methylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
(2-methylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 322.37 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 87052047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).