(1-methylpyrrol-2-yl)-[3-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C16H23N5O — CID 53192780

IUPAC(1-methylpyrrol-2-yl)-[3-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCCCn1cnnc1C1CCCN(C(=O)c2cccn2C)C1
InChIInChI=1S/C16H23N5O/c1-3-8-21-12-17-18-15(21)13-6-4-10-20(11-13)16(22)14-7-5-9-19(14)2/h5,7,9,12-13H,3-4,6,8,10-11H2,1-2H3
InChIKeyJAYXANCHDZJNKY-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.05
Rot. Bonds4

About (1-methylpyrrol-2-yl)-[3-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

(1-methylpyrrol-2-yl)-[3-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 53192780) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is (1-methylpyrrol-2-yl)-[3-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrrol-2-yl)-[3-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID53192780
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name(1-methylpyrrol-2-yl)-[3-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCCCn1cnnc1C1CCCN(C(=O)c2cccn2C)C1
InChIInChI=1S/C16H23N5O/c1-3-8-21-12-17-18-15(21)13-6-4-10-20(11-13)16(22)14-7-5-9-19(14)2/h5,7,9,12-13H,3-4,6,8,10-11H2,1-2H3
InChIKeyJAYXANCHDZJNKY-UHFFFAOYSA-N
XLogP2.05
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrol-2-yl)-[3-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (1-methylpyrrol-2-yl)-[3-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 53192780) is (1-methylpyrrol-2-yl)-[3-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (1-methylpyrrol-2-yl)-[3-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (1-methylpyrrol-2-yl)-[3-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is CCCn1cnnc1C1CCCN(C(=O)c2cccn2C)C1.
What is the InChIKey of (1-methylpyrrol-2-yl)-[3-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is JAYXANCHDZJNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-3-8-21-12-17-18-15(21)13-6-4-10-20(11-13)16(22)14-7-5-9-19(14)2/h5,7,9,12-13H,3-4,6,8,10-11H2,1-2H3.
What are the key properties of (1-methylpyrrol-2-yl)-[3-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
(1-methylpyrrol-2-yl)-[3-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 301.39 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrol-2-yl)-[3-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 53192780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).