4-methyl-2-[1-(3-pyrazol-1-ylbenzoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

C19H19F3N6O2 — CID 119103218

IUPAC4-methyl-2-[1-(3-pyrazol-1-ylbenzoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)c1=O
InChIInChI=1S/C19H19F3N6O2/c1-25-17(19(20,21)22)24-28(18(25)30)14-6-10-26(11-7-14)16(29)13-4-2-5-15(12-13)27-9-3-8-23-27/h2-5,8-9,12,14H,6-7,10-11H2,1H3
InChIKeyQLBVAGANBGFZIZ-UHFFFAOYSA-N
MW420.40 g/mol
LogP2.26
Rot. Bonds3

About 4-methyl-2-[1-(3-pyrazol-1-ylbenzoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

4-methyl-2-[1-(3-pyrazol-1-ylbenzoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 119103218) has the molecular formula C19H19F3N6O2 and a molecular weight of 420.40 g/mol. Its IUPAC name is 4-methyl-2-[1-(3-pyrazol-1-ylbenzoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[1-(3-pyrazol-1-ylbenzoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID119103218
Molecular FormulaC19H19F3N6O2
Molecular Weight420.40 g/mol
Exact Mass420.15
IUPAC Name4-methyl-2-[1-(3-pyrazol-1-ylbenzoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)c1=O
InChIInChI=1S/C19H19F3N6O2/c1-25-17(19(20,21)22)24-28(18(25)30)14-6-10-26(11-7-14)16(29)13-4-2-5-15(12-13)27-9-3-8-23-27/h2-5,8-9,12,14H,6-7,10-11H2,1H3
InChIKeyQLBVAGANBGFZIZ-UHFFFAOYSA-N
XLogP2.26
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 135384261
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CID 135384277
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CID 135384464
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CID 135384533
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CID 165414496
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CID 138584923

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(3-pyrazol-1-ylbenzoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[1-(3-pyrazol-1-ylbenzoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 119103218) is 4-methyl-2-[1-(3-pyrazol-1-ylbenzoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[1-(3-pyrazol-1-ylbenzoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[1-(3-pyrazol-1-ylbenzoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)c1=O.
What is the InChIKey of 4-methyl-2-[1-(3-pyrazol-1-ylbenzoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is QLBVAGANBGFZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O2/c1-25-17(19(20,21)22)24-28(18(25)30)14-6-10-26(11-7-14)16(29)13-4-2-5-15(12-13)27-9-3-8-23-27/h2-5,8-9,12,14H,6-7,10-11H2,1H3.
What are the key properties of 4-methyl-2-[1-(3-pyrazol-1-ylbenzoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-methyl-2-[1-(3-pyrazol-1-ylbenzoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 420.40 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(3-pyrazol-1-ylbenzoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 119103218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).