(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

C35H29N7O3 — CID 136745510

IUPAC(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
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1[C@@]1([C@H]2C(=O)N(c3ccccc3)N/C2=N\c2ccccc2)C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C35H29N7O3/c1-23-29(32(43)40(37-23)26-17-9-4-10-18-26)35(24(2)38-42(34(35)45)28-21-13-6-14-22-28)30-31(36-25-15-7-3-8-16-25)39-41(33(30)44)27-19-11-5-12-20-27/h3-22,29-30H,1-2H3,(H,36,39)/t29-,30-,35+/m1/s1
InChIKeyHASRIPWUGSAWNO-USIGKAAMSA-N
MW595.66 g/mol
LogP5.33
Rot. Bonds6

About (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

(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 (PubChem CID 136745510) has the molecular formula C35H29N7O3 and a molecular weight of 595.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136745510
Molecular FormulaC35H29N7O3
Molecular Weight595.66 g/mol
Exact Mass595.23
IUPAC Name(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
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1[C@@]1([C@H]2C(=O)N(c3ccccc3)N/C2=N\c2ccccc2)C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C35H29N7O3/c1-23-29(32(43)40(37-23)26-17-9-4-10-18-26)35(24(2)38-42(34(35)45)28-21-13-6-14-22-28)30-31(36-25-15-7-3-8-16-25)39-41(33(30)44)27-19-11-5-12-20-27/h3-22,29-30H,1-2H3,(H,36,39)/t29-,30-,35+/m1/s1
InChIKeyHASRIPWUGSAWNO-USIGKAAMSA-N
XLogP5.33
TPSA110.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.66
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(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
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
4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 43835372
4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide
CID 136689124
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-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
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
(6R,10S)-1-methyl-6,10-bis(4-nitrophenyl)-3-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-1-ene-4,8-dione
CID 71553118
(6S,10S)-6,10-bis(4-methoxyphenyl)-1-methyl-3-phenyl-8-sulfanylidene-2,3,7,9-tetrazaspiro[4.5]dec-1-en-4-one
CID 139213709

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=NN(c2ccccc2)C(=O)[C@@H]1[C@@]1([C@H]2C(=O)N(c3ccccc3)N/C2=N\c2ccccc2)C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of (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?
The InChIKey is HASRIPWUGSAWNO-USIGKAAMSA-N. The full InChI is InChI=1S/C35H29N7O3/c1-23-29(32(43)40(37-23)26-17-9-4-10-18-26)35(24(2)38-42(34(35)45)28-21-13-6-14-22-28)30-31(36-25-15-7-3-8-16-25)39-41(33(30)44)27-19-11-5-12-20-27/h3-22,29-30H,1-2H3,(H,36,39)/t29-,30-,35+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 595.66 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136745510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).