3-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-benzyl-1H-1,2,4-triazol-5-one

C18H21N7O2 — CID 56703305

IUPAC3-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-benzyl-1H-1,2,4-triazol-5-one
SMILESNc1cc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccccc3)CC2)[nH]n1
InChIInChI=1S/C18H21N7O2/c19-15-10-14(20-21-15)17(26)24-8-6-13(7-9-24)16-22-23-18(27)25(16)11-12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H,23,27)(H3,19,20,21)
InChIKeyPQXIWSFFOWRJBX-UHFFFAOYSA-N
MW367.41 g/mol
LogP0.94
Rot. Bonds4

About 3-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-benzyl-1H-1,2,4-triazol-5-one

3-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-benzyl-1H-1,2,4-triazol-5-one (PubChem CID 56703305) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-benzyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-benzyl-1H-1,2,4-triazol-5-one
PubChem CID56703305
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name3-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-benzyl-1H-1,2,4-triazol-5-one
SMILESNc1cc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccccc3)CC2)[nH]n1
InChIInChI=1S/C18H21N7O2/c19-15-10-14(20-21-15)17(26)24-8-6-13(7-9-24)16-22-23-18(27)25(16)11-12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H,23,27)(H3,19,20,21)
InChIKeyPQXIWSFFOWRJBX-UHFFFAOYSA-N
XLogP0.94
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-benzyl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

4-benzyl-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56870441
2-[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]acetic acid
CID 56717514
4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56877479
3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
CID 91906942
4-benzyl-3-[1-[(2R)-1,4-dioxane-2-carbonyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 95558718
[4-(3-amino-1H-pyrazole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 46987862
(3-amino-1H-pyrazol-5-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 64526002
4-benzyl-2-methyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 56715027
4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890592
4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890574
4-[[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 56861118
4-benzyl-3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56874620

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-benzyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-benzyl-1H-1,2,4-triazol-5-one (CID 56703305) is 3-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-benzyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-benzyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-benzyl-1H-1,2,4-triazol-5-one is Nc1cc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccccc3)CC2)[nH]n1.
What is the InChIKey of 3-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-benzyl-1H-1,2,4-triazol-5-one?
The InChIKey is PQXIWSFFOWRJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c19-15-10-14(20-21-15)17(26)24-8-6-13(7-9-24)16-22-23-18(27)25(16)11-12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H,23,27)(H3,19,20,21).
What are the key properties of 3-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-benzyl-1H-1,2,4-triazol-5-one?
3-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-benzyl-1H-1,2,4-triazol-5-one has a molecular weight of 367.41 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-benzyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56703305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).