1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one

C18H26N6O — CID 53192217

IUPAC1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1
InChIInChI=1S/C18H26N6O/c1-12-10-13(2)24(22-12)9-7-16(25)23-8-3-4-15(11-23)18-19-17(20-21-18)14-5-6-14/h10,14-15H,3-9,11H2,1-2H3,(H,19,20,21)
InChIKeyIPNDROXZHIFPQM-UHFFFAOYSA-N
MW342.45 g/mol
LogP2.29
Rot. Bonds5

About 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one

1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one (PubChem CID 53192217) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
PubChem CID53192217
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1
InChIInChI=1S/C18H26N6O/c1-12-10-13(2)24(22-12)9-7-16(25)23-8-3-4-15(11-23)18-19-17(20-21-18)14-5-6-14/h10,14-15H,3-9,11H2,1-2H3,(H,19,20,21)
InChIKeyIPNDROXZHIFPQM-UHFFFAOYSA-N
XLogP2.29
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one (CID 53192217) is 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one is Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1.
What is the InChIKey of 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The InChIKey is IPNDROXZHIFPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-12-10-13(2)24(22-12)9-7-16(25)23-8-3-4-15(11-23)18-19-17(20-21-18)14-5-6-14/h10,14-15H,3-9,11H2,1-2H3,(H,19,20,21).
What are the key properties of 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one has a molecular weight of 342.45 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 53192217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).