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

C17H23N9O — CID 72857033

IUPAC(1-ethylpyrazol-3-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCCn1ccc(C(=O)N2CCC(c3nnc(Cn4cncn4)n3C)CC2)n1
InChIInChI=1S/C17H23N9O/c1-3-25-9-6-14(22-25)17(27)24-7-4-13(5-8-24)16-21-20-15(23(16)2)10-26-12-18-11-19-26/h6,9,11-13H,3-5,7-8,10H2,1-2H3
InChIKeyREGCBNWEEXCSLT-UHFFFAOYSA-N
MW369.43 g/mol
LogP0.69
Rot. Bonds5

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

(1-ethylpyrazol-3-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (PubChem CID 72857033) has the molecular formula C17H23N9O and a molecular weight of 369.43 g/mol. Its IUPAC name is (1-ethylpyrazol-3-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-3-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
PubChem CID72857033
Molecular FormulaC17H23N9O
Molecular Weight369.43 g/mol
Exact Mass369.20
IUPAC Name(1-ethylpyrazol-3-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCCn1ccc(C(=O)N2CCC(c3nnc(Cn4cncn4)n3C)CC2)n1
InChIInChI=1S/C17H23N9O/c1-3-25-9-6-14(22-25)17(27)24-7-4-13(5-8-24)16-21-20-15(23(16)2)10-26-12-18-11-19-26/h6,9,11-13H,3-5,7-8,10H2,1-2H3
InChIKeyREGCBNWEEXCSLT-UHFFFAOYSA-N
XLogP0.69
TPSA99.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-3-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (1-ethylpyrazol-3-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (CID 72857033) is (1-ethylpyrazol-3-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (1-ethylpyrazol-3-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (1-ethylpyrazol-3-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is CCn1ccc(C(=O)N2CCC(c3nnc(Cn4cncn4)n3C)CC2)n1.
What is the InChIKey of (1-ethylpyrazol-3-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is REGCBNWEEXCSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N9O/c1-3-25-9-6-14(22-25)17(27)24-7-4-13(5-8-24)16-21-20-15(23(16)2)10-26-12-18-11-19-26/h6,9,11-13H,3-5,7-8,10H2,1-2H3.
What are the key properties of (1-ethylpyrazol-3-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
(1-ethylpyrazol-3-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 369.43 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-3-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 72857033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).