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

C27H30N4O — CID 51563584

IUPAC(4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C27H30N4O/c1-19-25(27(32)31(28-19)24-9-7-6-8-10-24)26(20-11-15-22(16-12-20)29(2)3)21-13-17-23(18-14-21)30(4)5/h6-18,25-26H,1-5H3/t25-/m0/s1
InChIKeyTWBVNCGGUAANMN-VWLOTQADSA-N
MW426.56 g/mol
LogP4.99
Rot. Bonds6

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

(4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 51563584) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is (4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
PubChem CID51563584
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name(4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C27H30N4O/c1-19-25(27(32)31(28-19)24-9-7-6-8-10-24)26(20-11-15-22(16-12-20)29(2)3)21-13-17-23(18-14-21)30(4)5/h6-18,25-26H,1-5H3/t25-/m0/s1
InChIKeyTWBVNCGGUAANMN-VWLOTQADSA-N
XLogP4.99
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Analyze (4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azanium 4-[4-[bis[4-(dimethylamino)phenyl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
CID 51055727
(4S)-4-[[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 27234978
(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
(4R)-4-[(R)-[4-(dimethylamino)phenyl]-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 7056168
(4S)-4-[(S)-(N-hydroxyanilino)-phenylmethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 6558171
(4S)-4-[(2-hydroxyphenyl)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124807573
2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 2737759
(4S)-4-[(3-hydroxyphenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 1131385
4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 43835372
2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one
CID 3110265
5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-methylphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 139839318
(4S)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 1109710

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of (4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (CID 51563584) is (4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for (4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for (4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)[C@@H]1C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1.
What is the InChIKey of (4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is TWBVNCGGUAANMN-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30N4O/c1-19-25(27(32)31(28-19)24-9-7-6-8-10-24)26(20-11-15-22(16-12-20)29(2)3)21-13-17-23(18-14-21)30(4)5/h6-18,25-26H,1-5H3/t25-/m0/s1.
What are the key properties of (4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
(4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 426.56 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 51563584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).