1,5-dimethyl-2-phenyl-4-[[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrazol-3-one

C19H24N6O — CID 99934368

IUPAC1,5-dimethyl-2-phenyl-4-[[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrazol-3-one
SMILESCc1c(CN2CCC[C@@H](c3ncn[nH]3)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H24N6O/c1-14-17(19(26)25(23(14)2)16-8-4-3-5-9-16)12-24-10-6-7-15(11-24)18-20-13-21-22-18/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3,(H,20,21,22)/t15-/m1/s1
InChIKeyGXHRXGSRPJCDPI-OAHLLOKOSA-N
MW352.44 g/mol
LogP1.98
Rot. Bonds4

About 1,5-dimethyl-2-phenyl-4-[[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrazol-3-one

1,5-dimethyl-2-phenyl-4-[[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrazol-3-one (PubChem CID 99934368) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 1,5-dimethyl-2-phenyl-4-[[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-2-phenyl-4-[[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrazol-3-one
PubChem CID99934368
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name1,5-dimethyl-2-phenyl-4-[[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrazol-3-one
SMILESCc1c(CN2CCC[C@@H](c3ncn[nH]3)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H24N6O/c1-14-17(19(26)25(23(14)2)16-8-4-3-5-9-16)12-24-10-6-7-15(11-24)18-20-13-21-22-18/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3,(H,20,21,22)/t15-/m1/s1
InChIKeyGXHRXGSRPJCDPI-OAHLLOKOSA-N
XLogP1.98
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-phenyl-4-[[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrazol-3-one?
The IUPAC name of 1,5-dimethyl-2-phenyl-4-[[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrazol-3-one (CID 99934368) is 1,5-dimethyl-2-phenyl-4-[[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-2-phenyl-4-[[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-2-phenyl-4-[[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrazol-3-one is Cc1c(CN2CCC[C@@H](c3ncn[nH]3)C2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-2-phenyl-4-[[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrazol-3-one?
The InChIKey is GXHRXGSRPJCDPI-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24N6O/c1-14-17(19(26)25(23(14)2)16-8-4-3-5-9-16)12-24-10-6-7-15(11-24)18-20-13-21-22-18/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3,(H,20,21,22)/t15-/m1/s1.
What are the key properties of 1,5-dimethyl-2-phenyl-4-[[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrazol-3-one?
1,5-dimethyl-2-phenyl-4-[[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrazol-3-one has a molecular weight of 352.44 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-phenyl-4-[[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrazol-3-one is sourced from PubChem (CID 99934368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).