(4R)-3-methyl-4-[[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-phenylmethyl]-1,4-dihydropyrazol-5-one

C15H16N4O2 — CID 1163255

IUPAC(4R)-3-methyl-4-[[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-phenylmethyl]-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)[C@H]1C(c1ccccc1)[C@H]1C(=O)NN=C1C
InChIInChI=1S/C15H16N4O2/c1-8-11(14(20)18-16-8)13(10-6-4-3-5-7-10)12-9(2)17-19-15(12)21/h3-7,11-13H,1-2H3,(H,18,20)(H,19,21)/t11-,12+,13?
InChIKeyKOLCFQXKOSCDED-FUNVUKJBSA-N
MW284.32 g/mol
LogP1.01
Rot. Bonds3

About (4R)-3-methyl-4-[[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-phenylmethyl]-1,4-dihydropyrazol-5-one

(4R)-3-methyl-4-[[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-phenylmethyl]-1,4-dihydropyrazol-5-one (PubChem CID 1163255) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is (4R)-3-methyl-4-[[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-phenylmethyl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name(4R)-3-methyl-4-[[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-phenylmethyl]-1,4-dihydropyrazol-5-one
PubChem CID1163255
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name(4R)-3-methyl-4-[[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-phenylmethyl]-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)[C@H]1C(c1ccccc1)[C@H]1C(=O)NN=C1C
InChIInChI=1S/C15H16N4O2/c1-8-11(14(20)18-16-8)13(10-6-4-3-5-7-10)12-9(2)17-19-15(12)21/h3-7,11-13H,1-2H3,(H,18,20)(H,19,21)/t11-,12+,13?
InChIKeyKOLCFQXKOSCDED-FUNVUKJBSA-N
XLogP1.01
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
CID 12699072
(4R)-4-[(2-chlorophenyl)-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]-3-methyl-1,4-dihydropyrazol-5-one
CID 1204703
2-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile
CID 2840303
(4S)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one
CID 98329085
5-[phenyl-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione
CID 2042273
(4S)-4-benzyl-3-methyl-1,4-dihydropyrazol-5-one
CID 697315
(4R)-5-methyl-4-[[(4R)-3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-phenylmethyl]-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 98152479
2-[(R)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile
CID 98130719
(3S)-4-methyl-3-[(S)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-phenylmethyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 15490438
3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one
CID 50852856
2-[(R)-(2,4-dichlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile
CID 98614149
3-amino-4-[2-(benzenesulfonyl)-1-phenylethyl]-1,4-dihydropyrazol-5-one
CID 25053039

Frequently Asked Questions

What is the IUPAC name of (4R)-3-methyl-4-[[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-phenylmethyl]-1,4-dihydropyrazol-5-one?
The IUPAC name of (4R)-3-methyl-4-[[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-phenylmethyl]-1,4-dihydropyrazol-5-one (CID 1163255) is (4R)-3-methyl-4-[[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-phenylmethyl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for (4R)-3-methyl-4-[[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-phenylmethyl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for (4R)-3-methyl-4-[[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-phenylmethyl]-1,4-dihydropyrazol-5-one is CC1=NNC(=O)[C@H]1C(c1ccccc1)[C@H]1C(=O)NN=C1C.
What is the InChIKey of (4R)-3-methyl-4-[[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-phenylmethyl]-1,4-dihydropyrazol-5-one?
The InChIKey is KOLCFQXKOSCDED-FUNVUKJBSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-8-11(14(20)18-16-8)13(10-6-4-3-5-7-10)12-9(2)17-19-15(12)21/h3-7,11-13H,1-2H3,(H,18,20)(H,19,21)/t11-,12+,13?.
What are the key properties of (4R)-3-methyl-4-[[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-phenylmethyl]-1,4-dihydropyrazol-5-one?
(4R)-3-methyl-4-[[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-phenylmethyl]-1,4-dihydropyrazol-5-one has a molecular weight of 284.32 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-methyl-4-[[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-phenylmethyl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 1163255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).