N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tridecanamide

C30H40N4O — CID 2856899

IUPACN-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tridecanamide
SMILESCCCCCCCCCCCCC(=O)NN=Cc1cn(-c2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C30H40N4O/c1-3-4-5-6-7-8-9-10-11-15-18-29(35)32-31-23-27-24-34(28-16-13-12-14-17-28)33-30(27)26-21-19-25(2)20-22-26/h12-14,16-17,19-24H,3-11,15,18H2,1-2H3,(H,32,35)
InChIKeyWCNKMAUHIXKAHC-UHFFFAOYSA-N
MW472.68 g/mol
LogP7.61
Rot. Bonds15

About N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tridecanamide

N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tridecanamide (PubChem CID 2856899) has the molecular formula C30H40N4O and a molecular weight of 472.68 g/mol. Its IUPAC name is N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tridecanamide.

Molecular Properties

Compound NameN-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tridecanamide
PubChem CID2856899
Molecular FormulaC30H40N4O
Molecular Weight472.68 g/mol
Exact Mass472.32
IUPAC NameN-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tridecanamide
SMILESCCCCCCCCCCCCC(=O)NN=Cc1cn(-c2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C30H40N4O/c1-3-4-5-6-7-8-9-10-11-15-18-29(35)32-31-23-27-24-34(28-16-13-12-14-17-28)33-30(27)26-21-19-25(2)20-22-26/h12-14,16-17,19-24H,3-11,15,18H2,1-2H3,(H,32,35)
InChIKeyWCNKMAUHIXKAHC-UHFFFAOYSA-N
XLogP7.61
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.68
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tetradecanamide
CID 124632202
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide
CID 51061304
N-[2-[(2Z)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide
CID 6026582
N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]tetradecanamide
CID 3725202
N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide
CID 7270875
N-[(E)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]nonanamide
CID 6272290
2-(2-methoxyphenoxy)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide
CID 5456741
2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
CID 6899907
4-methyl-N-[2-oxo-2-[(2Z)-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide
CID 6271933
N-[(1-phenylpyrazol-4-yl)methylideneamino]octanamide
CID 5101111
4-chloro-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6872953
1-butyl-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea
CID 8978837

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tridecanamide?
The IUPAC name of N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tridecanamide (CID 2856899) is N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tridecanamide.
What is the SMILES notation for N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tridecanamide?
The canonical SMILES for N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tridecanamide is CCCCCCCCCCCCC(=O)NN=Cc1cn(-c2ccccc2)nc1-c1ccc(C)cc1.
What is the InChIKey of N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tridecanamide?
The InChIKey is WCNKMAUHIXKAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O/c1-3-4-5-6-7-8-9-10-11-15-18-29(35)32-31-23-27-24-34(28-16-13-12-14-17-28)33-30(27)26-21-19-25(2)20-22-26/h12-14,16-17,19-24H,3-11,15,18H2,1-2H3,(H,32,35).
What are the key properties of N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tridecanamide?
N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tridecanamide has a molecular weight of 472.68 g/mol, XLogP of 7.61, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tridecanamide is sourced from PubChem (CID 2856899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).