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

C36H32N6O2 — CID 3641993

IUPAC5-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
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C(=N/CC/N=C(\c1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1
InChIInChI=1S/C36H32N6O2/c1-25-31(35(43)41(39-25)29-19-11-5-12-20-29)33(27-15-7-3-8-16-27)37-23-24-38-34(28-17-9-4-10-18-28)32-26(2)40-42(36(32)44)30-21-13-6-14-22-30/h3-22,39-40H,23-24H2,1-2H3/b37-33+,38-34+
InChIKeySHSKRSPOPXPEFZ-YEQLPCBTSA-N
MW580.69 g/mol
LogP5.64
Rot. Bonds9

About 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

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 (PubChem CID 3641993) has the molecular formula C36H32N6O2 and a molecular weight of 580.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID3641993
Molecular FormulaC36H32N6O2
Molecular Weight580.69 g/mol
Exact Mass580.26
IUPAC Name5-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
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C(=N/CC/N=C(\c1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1
InChIInChI=1S/C36H32N6O2/c1-25-31(35(43)41(39-25)29-19-11-5-12-20-29)33(27-15-7-3-8-16-27)37-23-24-38-34(28-17-9-4-10-18-28)32-26(2)40-42(36(32)44)30-21-13-6-14-22-30/h3-22,39-40H,23-24H2,1-2H3/b37-33+,38-34+
InChIKeySHSKRSPOPXPEFZ-YEQLPCBTSA-N
XLogP5.64
TPSA100.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]n(-c2ccccc2)c(=O)c1/C(=N/CC/N=C(\c1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is SHSKRSPOPXPEFZ-YEQLPCBTSA-N. The full InChI is InChI=1S/C36H32N6O2/c1-25-31(35(43)41(39-25)29-19-11-5-12-20-29)33(27-15-7-3-8-16-27)37-23-24-38-34(28-17-9-4-10-18-28)32-26(2)40-42(36(32)44)30-21-13-6-14-22-30/h3-22,39-40H,23-24H2,1-2H3/b37-33+,38-34+.
What are the key properties of 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?
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 has a molecular weight of 580.69 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3641993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).