4-[N-[2-[(2-aminophenyl)disulfanyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C29H24N4OS2 — CID 137124050

IUPAC4-[N-[2-[(2-aminophenyl)disulfanyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C(=N/c1ccccc1SSc1ccccc1N)c1ccccc1
InChIInChI=1S/C29H24N4OS2/c1-20-27(29(34)33(32-20)22-14-6-3-7-15-22)28(21-12-4-2-5-13-21)31-24-17-9-11-19-26(24)36-35-25-18-10-8-16-23(25)30/h2-19,32H,30H2,1H3/b31-28+
InChIKeyBXXJMQKWLZCCEN-CCFHIKDMSA-N
MW508.67 g/mol
LogP7.02
Rot. Bonds7

About 4-[N-[2-[(2-aminophenyl)disulfanyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[N-[2-[(2-aminophenyl)disulfanyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 137124050) has the molecular formula C29H24N4OS2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 4-[N-[2-[(2-aminophenyl)disulfanyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[N-[2-[(2-aminophenyl)disulfanyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID137124050
Molecular FormulaC29H24N4OS2
Molecular Weight508.67 g/mol
Exact Mass508.14
IUPAC Name4-[N-[2-[(2-aminophenyl)disulfanyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C(=N/c1ccccc1SSc1ccccc1N)c1ccccc1
InChIInChI=1S/C29H24N4OS2/c1-20-27(29(34)33(32-20)22-14-6-3-7-15-22)28(21-12-4-2-5-13-21)31-24-17-9-11-19-26(24)36-35-25-18-10-8-16-23(25)30/h2-19,32H,30H2,1H3/b31-28+
InChIKeyBXXJMQKWLZCCEN-CCFHIKDMSA-N
XLogP7.02
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[N-(2-aminophenyl)-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135948754
4-[N-(4-aminophenyl)-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135948755
5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one
CID 3641993
4-[(Z)-N-anilino-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 136900785
4-[(E)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 154592094
5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 136869860
2-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]hydrazinyl]benzoic acid
CID 135921649
4-methyl-N-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide
CID 1039693
4-[C-(4-chlorophenyl)-N-prop-2-ynylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135541402
2-(4-chlorophenyl)-4-[N-[2-(dimethylamino)ethyl]-C-phenylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 136866237
ethyl 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbodithioate
CID 2738114
bis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin
CID 50897176

Frequently Asked Questions

What is the IUPAC name of 4-[N-[2-[(2-aminophenyl)disulfanyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[N-[2-[(2-aminophenyl)disulfanyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 137124050) is 4-[N-[2-[(2-aminophenyl)disulfanyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[N-[2-[(2-aminophenyl)disulfanyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[N-[2-[(2-aminophenyl)disulfanyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/C(=N/c1ccccc1SSc1ccccc1N)c1ccccc1.
What is the InChIKey of 4-[N-[2-[(2-aminophenyl)disulfanyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is BXXJMQKWLZCCEN-CCFHIKDMSA-N. The full InChI is InChI=1S/C29H24N4OS2/c1-20-27(29(34)33(32-20)22-14-6-3-7-15-22)28(21-12-4-2-5-13-21)31-24-17-9-11-19-26(24)36-35-25-18-10-8-16-23(25)30/h2-19,32H,30H2,1H3/b31-28+.
What are the key properties of 4-[N-[2-[(2-aminophenyl)disulfanyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[N-[2-[(2-aminophenyl)disulfanyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 508.67 g/mol, XLogP of 7.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[2-[(2-aminophenyl)disulfanyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 137124050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).