4-cyclopropyl-2-methyl-5-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one

C21H24N6O2 — CID 90540597

IUPAC4-cyclopropyl-2-methyl-5-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)c3cc(-c4ccccc4)n[nH]3)CC2)n(C2CC2)c1=O
InChIInChI=1S/C21H24N6O2/c1-25-21(29)27(16-7-8-16)19(24-25)15-9-11-26(12-10-15)20(28)18-13-17(22-23-18)14-5-3-2-4-6-14/h2-6,13,15-16H,7-12H2,1H3,(H,22,23)
InChIKeyWBDRTRBTYFMELP-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.33
Rot. Bonds4

About 4-cyclopropyl-2-methyl-5-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one

4-cyclopropyl-2-methyl-5-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 90540597) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-cyclopropyl-2-methyl-5-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-methyl-5-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID90540597
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name4-cyclopropyl-2-methyl-5-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)c3cc(-c4ccccc4)n[nH]3)CC2)n(C2CC2)c1=O
InChIInChI=1S/C21H24N6O2/c1-25-21(29)27(16-7-8-16)19(24-25)15-9-11-26(12-10-15)20(28)18-13-17(22-23-18)14-5-3-2-4-6-14/h2-6,13,15-16H,7-12H2,1H3,(H,22,23)
InChIKeyWBDRTRBTYFMELP-UHFFFAOYSA-N
XLogP2.33
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-cyclopentyl-5-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 121115004
5-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540518
5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 91920105
4-cyclopropyl-5-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 90540662
4-cyclopropyl-5-[1-(1H-indole-3-carbonyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 90540730
4-cyclopropyl-2-methyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 90540706
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 79031682
4-cyclopentyl-2-methyl-5-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121114896
1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63031096
4-cyclopropyl-2-methyl-5-[1-(4-phenylbutanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 90540707
(3-phenyl-1H-pyrazol-5-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119403052
[(3R)-3-methylpiperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 27258020

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-methyl-5-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-methyl-5-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one (CID 90540597) is 4-cyclopropyl-2-methyl-5-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-methyl-5-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-methyl-5-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one is Cn1nc(C2CCN(C(=O)c3cc(-c4ccccc4)n[nH]3)CC2)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-2-methyl-5-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is WBDRTRBTYFMELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-25-21(29)27(16-7-8-16)19(24-25)15-9-11-26(12-10-15)20(28)18-13-17(22-23-18)14-5-3-2-4-6-14/h2-6,13,15-16H,7-12H2,1H3,(H,22,23).
What are the key properties of 4-cyclopropyl-2-methyl-5-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
4-cyclopropyl-2-methyl-5-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 392.46 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-methyl-5-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 90540597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).