5-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one

C18H21N7O2 — CID 72858547

IUPAC5-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one
SMILESCn1c(Cn2cccn2)nnc1C1CCCN(C(=O)c2ccc(=O)[nH]c2)C1
InChIInChI=1S/C18H21N7O2/c1-23-15(12-25-9-3-7-20-25)21-22-17(23)14-4-2-8-24(11-14)18(27)13-5-6-16(26)19-10-13/h3,5-7,9-10,14H,2,4,8,11-12H2,1H3,(H,19,26)
InChIKeyAKRJEFODLNGWNI-UHFFFAOYSA-N
MW367.41 g/mol
LogP0.77
Rot. Bonds4

About 5-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one

5-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one (PubChem CID 72858547) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 5-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one
PubChem CID72858547
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name5-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one
SMILESCn1c(Cn2cccn2)nnc1C1CCCN(C(=O)c2ccc(=O)[nH]c2)C1
InChIInChI=1S/C18H21N7O2/c1-23-15(12-25-9-3-7-20-25)21-22-17(23)14-4-2-8-24(11-14)18(27)13-5-6-16(26)19-10-13/h3,5-7,9-10,14H,2,4,8,11-12H2,1H3,(H,19,26)
InChIKeyAKRJEFODLNGWNI-UHFFFAOYSA-N
XLogP0.77
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 5-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one (CID 72858547) is 5-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one is Cn1c(Cn2cccn2)nnc1C1CCCN(C(=O)c2ccc(=O)[nH]c2)C1.
What is the InChIKey of 5-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one?
The InChIKey is AKRJEFODLNGWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-23-15(12-25-9-3-7-20-25)21-22-17(23)14-4-2-8-24(11-14)18(27)13-5-6-16(26)19-10-13/h3,5-7,9-10,14H,2,4,8,11-12H2,1H3,(H,19,26).
What are the key properties of 5-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one?
5-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 367.41 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 72858547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).