N'-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide

C26H23N5O3 — CID 3553633

IUPACN'-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C26H23N5O3/c1-18-7-6-8-21(15-18)28-25(32)26(33)29-27-16-20-17-31(22-9-4-3-5-10-22)30-24(20)19-11-13-23(34-2)14-12-19/h3-17H,1-2H3,(H,28,32)(H,29,33)
InChIKeyCAEMEGVCPYXCRC-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.95
Rot. Bonds6

About N'-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide

N'-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide (PubChem CID 3553633) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is N'-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide.

Molecular Properties

Compound NameN'-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide
PubChem CID3553633
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC NameN'-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C26H23N5O3/c1-18-7-6-8-21(15-18)28-25(32)26(33)29-27-16-20-17-31(22-9-4-3-5-10-22)30-24(20)19-11-13-23(34-2)14-12-19/h3-17H,1-2H3,(H,28,32)(H,29,33)
InChIKeyCAEMEGVCPYXCRC-UHFFFAOYSA-N
XLogP3.95
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.95
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-methoxyphenyl)-N'-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
CID 51061241
N'-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 3519058
N-(3-methylphenyl)-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
CID 4662365
N-(3-methylphenyl)-N'-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
CID 6179064
4-methoxy-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 3532181
N-(4-bromophenyl)-N'-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
CID 6014809
N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 7976863
4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 1363818
2-fluoro-N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9236351
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-methylthiadiazole-5-carboxamide
CID 6075112
3-methyl-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 6249243
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide
CID 51061304

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide?
The IUPAC name of N'-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide (CID 3553633) is N'-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide.
What is the SMILES notation for N'-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide?
The canonical SMILES for N'-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)C(=O)Nc2cccc(C)c2)cc1.
What is the InChIKey of N'-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide?
The InChIKey is CAEMEGVCPYXCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-18-7-6-8-21(15-18)28-25(32)26(33)29-27-16-20-17-31(22-9-4-3-5-10-22)30-24(20)19-11-13-23(34-2)14-12-19/h3-17H,1-2H3,(H,28,32)(H,29,33).
What are the key properties of N'-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide?
N'-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide has a molecular weight of 453.50 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide is sourced from PubChem (CID 3553633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).