N-(3-methylphenyl)-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide

C32H27N5O3 — CID 4662365

IUPACN-(3-methylphenyl)-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
SMILESCc1cccc(NC(=O)C(=O)NN=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C32H27N5O3/c1-23-9-8-12-27(19-23)34-31(38)32(39)35-33-20-26-21-37(28-13-6-3-7-14-28)36-30(26)25-15-17-29(18-16-25)40-22-24-10-4-2-5-11-24/h2-21H,22H2,1H3,(H,34,38)(H,35,39)
InChIKeyRUNMVNSKCSCZSI-UHFFFAOYSA-N
MW529.60 g/mol
LogP5.52
Rot. Bonds8

About N-(3-methylphenyl)-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide

N-(3-methylphenyl)-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide (PubChem CID 4662365) has the molecular formula C32H27N5O3 and a molecular weight of 529.60 g/mol. Its IUPAC name is N-(3-methylphenyl)-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
PubChem CID4662365
Molecular FormulaC32H27N5O3
Molecular Weight529.60 g/mol
Exact Mass529.21
IUPAC NameN-(3-methylphenyl)-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
SMILESCc1cccc(NC(=O)C(=O)NN=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C32H27N5O3/c1-23-9-8-12-27(19-23)34-31(38)32(39)35-33-20-26-21-37(28-13-6-3-7-14-28)36-30(26)25-15-17-29(18-16-25)40-22-24-10-4-2-5-11-24/h2-21H,22H2,1H3,(H,34,38)(H,35,39)
InChIKeyRUNMVNSKCSCZSI-UHFFFAOYSA-N
XLogP5.52
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylphenyl)-N'-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
CID 6179064
N'-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 3553633
N'-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 3519058
N-[2-[(4-methylphenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
CID 3437930
N-(3-methoxyphenyl)-N'-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
CID 51061241
N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
CID 3446758
2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 4232503
3-bromo-N-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 6022091
4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 51061156
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 51061653
2-(4-phenylmethoxyphenoxy)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 6309317
N-(3-methylphenyl)-N'-[(E)-(3-phenylmethoxyphenyl)methylideneamino]oxamide
CID 45055326

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide?
The IUPAC name of N-(3-methylphenyl)-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide (CID 4662365) is N-(3-methylphenyl)-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide.
What is the SMILES notation for N-(3-methylphenyl)-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide?
The canonical SMILES for N-(3-methylphenyl)-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide is Cc1cccc(NC(=O)C(=O)NN=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of N-(3-methylphenyl)-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide?
The InChIKey is RUNMVNSKCSCZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O3/c1-23-9-8-12-27(19-23)34-31(38)32(39)35-33-20-26-21-37(28-13-6-3-7-14-28)36-30(26)25-15-17-29(18-16-25)40-22-24-10-4-2-5-11-24/h2-21H,22H2,1H3,(H,34,38)(H,35,39).
What are the key properties of N-(3-methylphenyl)-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide?
N-(3-methylphenyl)-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide has a molecular weight of 529.60 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide is sourced from PubChem (CID 4662365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).