(4S)-4-[(S)-(N-hydroxyanilino)-phenylmethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one

C23H21N3O2 — CID 6558171

IUPAC(4S)-4-[(S)-(N-hydroxyanilino)-phenylmethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@H]1[C@@H](c1ccccc1)N(O)c1ccccc1
InChIInChI=1S/C23H21N3O2/c1-17-21(23(27)25(24-17)19-13-7-3-8-14-19)22(18-11-5-2-6-12-18)26(28)20-15-9-4-10-16-20/h2-16,21-22,28H,1H3/t21-,22-/m1/s1
InChIKeyYAMYXDXWQAYIBN-FGZHOGPDSA-N
MW371.44 g/mol
LogP4.66
Rot. Bonds5

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

(4S)-4-[(S)-(N-hydroxyanilino)-phenylmethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 6558171) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is (4S)-4-[(S)-(N-hydroxyanilino)-phenylmethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-4-[(S)-(N-hydroxyanilino)-phenylmethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
PubChem CID6558171
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name(4S)-4-[(S)-(N-hydroxyanilino)-phenylmethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@H]1[C@@H](c1ccccc1)N(O)c1ccccc1
InChIInChI=1S/C23H21N3O2/c1-17-21(23(27)25(24-17)19-13-7-3-8-14-19)22(18-11-5-2-6-12-18)26(28)20-15-9-4-10-16-20/h2-16,21-22,28H,1H3/t21-,22-/m1/s1
InChIKeyYAMYXDXWQAYIBN-FGZHOGPDSA-N
XLogP4.66
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 51563584
(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
(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
(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
4-(2,2-diphenylacetyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 86205937
2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 2737759
(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
N-[(1R)-2,2,2-trichloro-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]ethyl]acetamide
CID 98158170
4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 43835372
(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
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-2-phenyl-4-pyridin-1-ium-1-yl-4H-pyrazol-3-one
CID 27234990

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(S)-(N-hydroxyanilino)-phenylmethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of (4S)-4-[(S)-(N-hydroxyanilino)-phenylmethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (CID 6558171) is (4S)-4-[(S)-(N-hydroxyanilino)-phenylmethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-4-[(S)-(N-hydroxyanilino)-phenylmethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for (4S)-4-[(S)-(N-hydroxyanilino)-phenylmethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)[C@H]1[C@@H](c1ccccc1)N(O)c1ccccc1.
What is the InChIKey of (4S)-4-[(S)-(N-hydroxyanilino)-phenylmethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is YAMYXDXWQAYIBN-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-17-21(23(27)25(24-17)19-13-7-3-8-14-19)22(18-11-5-2-6-12-18)26(28)20-15-9-4-10-16-20/h2-16,21-22,28H,1H3/t21-,22-/m1/s1.
What are the key properties of (4S)-4-[(S)-(N-hydroxyanilino)-phenylmethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
(4S)-4-[(S)-(N-hydroxyanilino)-phenylmethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 371.44 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(S)-(N-hydroxyanilino)-phenylmethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 6558171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).