[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone

C19H26N8O — CID 72839885

IUPAC[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
SMILESCC(C)n1cc(C(=O)N2CCCC(c3nnc(Cn4ccnc4)n3C)C2)cn1
InChIInChI=1S/C19H26N8O/c1-14(2)27-11-16(9-21-27)19(28)26-7-4-5-15(10-26)18-23-22-17(24(18)3)12-25-8-6-20-13-25/h6,8-9,11,13-15H,4-5,7,10,12H2,1-3H3
InChIKeyJFICOEPNGUAPDK-UHFFFAOYSA-N
MW382.47 g/mol
LogP1.86
Rot. Bonds5

About [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone

[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone (PubChem CID 72839885) has the molecular formula C19H26N8O and a molecular weight of 382.47 g/mol. Its IUPAC name is [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
PubChem CID72839885
Molecular FormulaC19H26N8O
Molecular Weight382.47 g/mol
Exact Mass382.22
IUPAC Name[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
SMILESCC(C)n1cc(C(=O)N2CCCC(c3nnc(Cn4ccnc4)n3C)C2)cn1
InChIInChI=1S/C19H26N8O/c1-14(2)27-11-16(9-21-27)19(28)26-7-4-5-15(10-26)18-23-22-17(24(18)3)12-25-8-6-20-13-25/h6,8-9,11,13-15H,4-5,7,10,12H2,1-3H3
InChIKeyJFICOEPNGUAPDK-UHFFFAOYSA-N
XLogP1.86
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
The IUPAC name of [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone (CID 72839885) is [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone.
What is the SMILES notation for [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
The canonical SMILES for [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone is CC(C)n1cc(C(=O)N2CCCC(c3nnc(Cn4ccnc4)n3C)C2)cn1.
What is the InChIKey of [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
The InChIKey is JFICOEPNGUAPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8O/c1-14(2)27-11-16(9-21-27)19(28)26-7-4-5-15(10-26)18-23-22-17(24(18)3)12-25-8-6-20-13-25/h6,8-9,11,13-15H,4-5,7,10,12H2,1-3H3.
What are the key properties of [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone has a molecular weight of 382.47 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 72839885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).