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

C21H25FN6O2 — CID 91920109

IUPAC5-[1-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCN(C(=O)c3cn[nH]c3-c3ccc(F)cc3)CC2)nn(C)c1=O
InChIInChI=1S/C21H25FN6O2/c1-13(2)28-19(25-26(3)21(28)30)15-8-10-27(11-9-15)20(29)17-12-23-24-18(17)14-4-6-16(22)7-5-14/h4-7,12-13,15H,8-11H2,1-3H3,(H,23,24)
InChIKeyMLJQURJLDXIFCB-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.71
Rot. Bonds4

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

5-[1-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 91920109) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is 5-[1-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID91920109
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Name5-[1-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCN(C(=O)c3cn[nH]c3-c3ccc(F)cc3)CC2)nn(C)c1=O
InChIInChI=1S/C21H25FN6O2/c1-13(2)28-19(25-26(3)21(28)30)15-8-10-27(11-9-15)20(29)17-12-23-24-18(17)14-4-6-16(22)7-5-14/h4-7,12-13,15H,8-11H2,1-3H3,(H,23,24)
InChIKeyMLJQURJLDXIFCB-UHFFFAOYSA-N
XLogP2.71
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 91920109) is 5-[1-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c(C2CCN(C(=O)c3cn[nH]c3-c3ccc(F)cc3)CC2)nn(C)c1=O.
What is the InChIKey of 5-[1-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is MLJQURJLDXIFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-13(2)28-19(25-26(3)21(28)30)15-8-10-27(11-9-15)20(29)17-12-23-24-18(17)14-4-6-16(22)7-5-14/h4-7,12-13,15H,8-11H2,1-3H3,(H,23,24).
What are the key properties of 5-[1-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-[1-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 412.47 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 91920109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).