(4S)-4-[[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one

C19H21N3O — CID 27234978

IUPAC(4S)-4-[[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@H]1Cc1ccc(N(C)C)cc1
InChIInChI=1S/C19H21N3O/c1-14-18(13-15-9-11-16(12-10-15)21(2)3)19(23)22(20-14)17-7-5-4-6-8-17/h4-12,18H,13H2,1-3H3/t18-/m0/s1
InChIKeyVHQNZWGSOGBHPZ-SFHVURJKSA-N
MW307.40 g/mol
LogP3.33
Rot. Bonds4

About (4S)-4-[[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one

(4S)-4-[[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 27234978) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is (4S)-4-[[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-4-[[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
PubChem CID27234978
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name(4S)-4-[[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@H]1Cc1ccc(N(C)C)cc1
InChIInChI=1S/C19H21N3O/c1-14-18(13-15-9-11-16(12-10-15)21(2)3)19(23)22(20-14)17-7-5-4-6-8-17/h4-12,18H,13H2,1-3H3/t18-/m0/s1
InChIKeyVHQNZWGSOGBHPZ-SFHVURJKSA-N
XLogP3.33
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-[(2-methylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 164616424
(4S)-4-[(2-hydroxyphenyl)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 7053680
(4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 51563584
4-benzyl-5-(4-methylphenyl)-2-phenyl-4H-pyrazol-3-one
CID 164623482
5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one
CID 164681322
5-methyl-2-phenyl-4-[(5-phenylfuran-2-yl)methyl]-4H-pyrazol-3-one
CID 118375962
5-methyl-4-[(4-oxochromen-3-yl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 154722120
4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 43835372
10-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)decyl-triphenylphosphanium bromide
CID 172781383
(4S)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577603
(4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577604
(4S)-2-(4-chlorophenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one
CID 1202306

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of (4S)-4-[[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (CID 27234978) is (4S)-4-[[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-4-[[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for (4S)-4-[[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)[C@H]1Cc1ccc(N(C)C)cc1.
What is the InChIKey of (4S)-4-[[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is VHQNZWGSOGBHPZ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21N3O/c1-14-18(13-15-9-11-16(12-10-15)21(2)3)19(23)22(20-14)17-7-5-4-6-8-17/h4-12,18H,13H2,1-3H3/t18-/m0/s1.
What are the key properties of (4S)-4-[[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
(4S)-4-[[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 307.40 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 27234978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).