(4,5-dichloro-1-methylpyrrol-2-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C14H17Cl2N5O — CID 53499214

IUPAC(4,5-dichloro-1-methylpyrrol-2-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCn1cnnc1C1CCCN(C(=O)c2cc(Cl)c(Cl)n2C)C1
InChIInChI=1S/C14H17Cl2N5O/c1-19-8-17-18-13(19)9-4-3-5-21(7-9)14(22)11-6-10(15)12(16)20(11)2/h6,8-9H,3-5,7H2,1-2H3
InChIKeyABGDIQKLCFLKLS-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.48
Rot. Bonds2

About (4,5-dichloro-1-methylpyrrol-2-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

(4,5-dichloro-1-methylpyrrol-2-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 53499214) has the molecular formula C14H17Cl2N5O and a molecular weight of 342.23 g/mol. Its IUPAC name is (4,5-dichloro-1-methylpyrrol-2-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dichloro-1-methylpyrrol-2-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID53499214
Molecular FormulaC14H17Cl2N5O
Molecular Weight342.23 g/mol
Exact Mass341.08
IUPAC Name(4,5-dichloro-1-methylpyrrol-2-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCn1cnnc1C1CCCN(C(=O)c2cc(Cl)c(Cl)n2C)C1
InChIInChI=1S/C14H17Cl2N5O/c1-19-8-17-18-13(19)9-4-3-5-21(7-9)14(22)11-6-10(15)12(16)20(11)2/h6,8-9H,3-5,7H2,1-2H3
InChIKeyABGDIQKLCFLKLS-UHFFFAOYSA-N
XLogP2.48
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,5-dichloro-1-methylpyrrol-2-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (4,5-dichloro-1-methylpyrrol-2-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 53499214) is (4,5-dichloro-1-methylpyrrol-2-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4,5-dichloro-1-methylpyrrol-2-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4,5-dichloro-1-methylpyrrol-2-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is Cn1cnnc1C1CCCN(C(=O)c2cc(Cl)c(Cl)n2C)C1.
What is the InChIKey of (4,5-dichloro-1-methylpyrrol-2-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is ABGDIQKLCFLKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N5O/c1-19-8-17-18-13(19)9-4-3-5-21(7-9)14(22)11-6-10(15)12(16)20(11)2/h6,8-9H,3-5,7H2,1-2H3.
What are the key properties of (4,5-dichloro-1-methylpyrrol-2-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
(4,5-dichloro-1-methylpyrrol-2-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 342.23 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dichloro-1-methylpyrrol-2-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 53499214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).