(4S)-3-methyl-4-[(4-methylphenyl)methyl]-1,4-dihydropyrazol-5-one

C12H14N2O — CID 98044997

IUPAC(4S)-3-methyl-4-[(4-methylphenyl)methyl]-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)[C@H]1Cc1ccc(C)cc1
InChIInChI=1S/C12H14N2O/c1-8-3-5-10(6-4-8)7-11-9(2)13-14-12(11)15/h3-6,11H,7H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyHBMUXNKAGJTAHV-NSHDSACASA-N
MW202.26 g/mol
LogP1.66
Rot. Bonds2

About (4S)-3-methyl-4-[(4-methylphenyl)methyl]-1,4-dihydropyrazol-5-one

(4S)-3-methyl-4-[(4-methylphenyl)methyl]-1,4-dihydropyrazol-5-one (PubChem CID 98044997) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is (4S)-3-methyl-4-[(4-methylphenyl)methyl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name(4S)-3-methyl-4-[(4-methylphenyl)methyl]-1,4-dihydropyrazol-5-one
PubChem CID98044997
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name(4S)-3-methyl-4-[(4-methylphenyl)methyl]-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)[C@H]1Cc1ccc(C)cc1
InChIInChI=1S/C12H14N2O/c1-8-3-5-10(6-4-8)7-11-9(2)13-14-12(11)15/h3-6,11H,7H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyHBMUXNKAGJTAHV-NSHDSACASA-N
XLogP1.66
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-[(4-fluorophenyl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
CID 98106783
(4R)-4-[(4-chlorophenyl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
CID 98044998
(4S)-4-benzyl-3-methyl-1,4-dihydropyrazol-5-one
CID 697315
(4R)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]-1,4-dihydropyrazol-5-one
CID 98120874
3-methyl-4-(4-methylphenyl)-1,4-dihydropyrazol-5-one
CID 604685
3-[(4-methylphenyl)methyl]-1,3-dihydroindol-2-one
CID 43912552
1-(cyclopropylmethyl)-4-methylbenzene
CID 3282669
6-chloro-3-[(4-methylphenyl)methyl]-1,3-dihydroindol-2-one
CID 154718795
(3R,6R)-6-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 95002015
3-methyl-4-(piperazin-1-ylmethyl)-1,4-dihydropyrazol-5-one
CID 82505607
(5S)-2,2-dimethyl-5-[(4-methylphenyl)methyl]imidazolidin-4-one
CID 59884112
5-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]methyl]-1,3-diazinane-2,4,6-trione
CID 101232525

Frequently Asked Questions

What is the IUPAC name of (4S)-3-methyl-4-[(4-methylphenyl)methyl]-1,4-dihydropyrazol-5-one?
The IUPAC name of (4S)-3-methyl-4-[(4-methylphenyl)methyl]-1,4-dihydropyrazol-5-one (CID 98044997) is (4S)-3-methyl-4-[(4-methylphenyl)methyl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for (4S)-3-methyl-4-[(4-methylphenyl)methyl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for (4S)-3-methyl-4-[(4-methylphenyl)methyl]-1,4-dihydropyrazol-5-one is CC1=NNC(=O)[C@H]1Cc1ccc(C)cc1.
What is the InChIKey of (4S)-3-methyl-4-[(4-methylphenyl)methyl]-1,4-dihydropyrazol-5-one?
The InChIKey is HBMUXNKAGJTAHV-NSHDSACASA-N. The full InChI is InChI=1S/C12H14N2O/c1-8-3-5-10(6-4-8)7-11-9(2)13-14-12(11)15/h3-6,11H,7H2,1-2H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (4S)-3-methyl-4-[(4-methylphenyl)methyl]-1,4-dihydropyrazol-5-one?
(4S)-3-methyl-4-[(4-methylphenyl)methyl]-1,4-dihydropyrazol-5-one has a molecular weight of 202.26 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-methyl-4-[(4-methylphenyl)methyl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 98044997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).