(4S)-4-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-phenylpyrazol-3-one

C29H25N7O3 — CID 124808631

IUPAC(4S)-4-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1[C@@]1([C@@H]2C(=O)N(c3ccccc3)N=C2N)C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C29H25N7O3/c1-18-23(26(37)34(31-18)20-12-6-3-7-13-20)29(19(2)32-36(28(29)39)22-16-10-5-11-17-22)24-25(30)33-35(27(24)38)21-14-8-4-9-15-21/h3-17,23-24H,1-2H3,(H2,30,33)/t23-,24+,29+/m1/s1
InChIKeyJCRCNAFAHUTEED-UQARTHHBSA-N
MW519.57 g/mol
LogP3.37
Rot. Bonds5

About (4S)-4-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-phenylpyrazol-3-one

(4S)-4-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-phenylpyrazol-3-one (PubChem CID 124808631) has the molecular formula C29H25N7O3 and a molecular weight of 519.57 g/mol. Its IUPAC name is (4S)-4-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4S)-4-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-phenylpyrazol-3-one
PubChem CID124808631
Molecular FormulaC29H25N7O3
Molecular Weight519.57 g/mol
Exact Mass519.20
IUPAC Name(4S)-4-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1[C@@]1([C@@H]2C(=O)N(c3ccccc3)N=C2N)C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C29H25N7O3/c1-18-23(26(37)34(31-18)20-12-6-3-7-13-20)29(19(2)32-36(28(29)39)22-16-10-5-11-17-22)24-25(30)33-35(27(24)38)21-14-8-4-9-15-21/h3-17,23-24H,1-2H3,(H2,30,33)/t23-,24+,29+/m1/s1
InChIKeyJCRCNAFAHUTEED-UQARTHHBSA-N
XLogP3.37
TPSA124.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-4-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-phenylpyrazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

4-(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenylpyrazol-3-one
CID 43835440
(4S)-5-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-4-[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]-2-phenylpyrazol-3-one
CID 136745510
ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate
CID 27276503
4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 43835372
4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
(5Z)-2-amino-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 92766530
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413
(5S,6S)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234903
(5R,6R)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234906
(5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione
CID 27234921
5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one
CID 164681322
4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
CID 19354458

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-phenylpyrazol-3-one?
The IUPAC name of (4S)-4-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-phenylpyrazol-3-one (CID 124808631) is (4S)-4-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-phenylpyrazol-3-one.
What is the SMILES notation for (4S)-4-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-phenylpyrazol-3-one?
The canonical SMILES for (4S)-4-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)[C@@H]1[C@@]1([C@@H]2C(=O)N(c3ccccc3)N=C2N)C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of (4S)-4-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-phenylpyrazol-3-one?
The InChIKey is JCRCNAFAHUTEED-UQARTHHBSA-N. The full InChI is InChI=1S/C29H25N7O3/c1-18-23(26(37)34(31-18)20-12-6-3-7-13-20)29(19(2)32-36(28(29)39)22-16-10-5-11-17-22)24-25(30)33-35(27(24)38)21-14-8-4-9-15-21/h3-17,23-24H,1-2H3,(H2,30,33)/t23-,24+,29+/m1/s1.
What are the key properties of (4S)-4-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-phenylpyrazol-3-one?
(4S)-4-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-phenylpyrazol-3-one has a molecular weight of 519.57 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 124808631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).