N-[(E)-1-(4-aminophenyl)ethylideneamino]-5-phenylpyrazolidine-3-carboxamide

C18H21N5O — CID 45053759

IUPACN-[(E)-1-(4-aminophenyl)ethylideneamino]-5-phenylpyrazolidine-3-carboxamide
SMILESC/C(=N\NC(=O)C1CC(c2ccccc2)NN1)c1ccc(N)cc1
InChIInChI=1S/C18H21N5O/c1-12(13-7-9-15(19)10-8-13)20-23-18(24)17-11-16(21-22-17)14-5-3-2-4-6-14/h2-10,16-17,21-22H,11,19H2,1H3,(H,23,24)/b20-12+
InChIKeySJJOJIMTZKHSBQ-UDWIEESQSA-N
MW323.40 g/mol
LogP1.72
Rot. Bonds4

About N-[(E)-1-(4-aminophenyl)ethylideneamino]-5-phenylpyrazolidine-3-carboxamide

N-[(E)-1-(4-aminophenyl)ethylideneamino]-5-phenylpyrazolidine-3-carboxamide (PubChem CID 45053759) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is N-[(E)-1-(4-aminophenyl)ethylideneamino]-5-phenylpyrazolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(4-aminophenyl)ethylideneamino]-5-phenylpyrazolidine-3-carboxamide
PubChem CID45053759
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC NameN-[(E)-1-(4-aminophenyl)ethylideneamino]-5-phenylpyrazolidine-3-carboxamide
SMILESC/C(=N\NC(=O)C1CC(c2ccccc2)NN1)c1ccc(N)cc1
InChIInChI=1S/C18H21N5O/c1-12(13-7-9-15(19)10-8-13)20-23-18(24)17-11-16(21-22-17)14-5-3-2-4-6-14/h2-10,16-17,21-22H,11,19H2,1H3,(H,23,24)/b20-12+
InChIKeySJJOJIMTZKHSBQ-UDWIEESQSA-N
XLogP1.72
TPSA91.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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)-1-(4-methoxyphenyl)ethylideneamino]-5-(4-propoxyphenyl)pyrazolidine-3-carboxamide
CID 156591339
N-ethyl-5-phenylpyrazolidine-3-carboxamide
CID 73487890
2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 3097435
cis-(1R,2S)-2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 129439028
N-(3-acetylphenyl)-5-phenylpyrazolidine-3-carboxamide
CID 84865436
cis-(1R,2S)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135907421
N-[2-(dimethylamino)-2-oxoethyl]-5-phenylpyrazolidine-3-carboxamide
CID 78640428
2-phenyl-N-[1-(4-propan-2-ylphenyl)ethylideneamino]cyclopropane-1-carboxamide
CID 4112006
trans-(1R,2R)-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40522727
cis-(1R,2S)-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40522725
1-N,4-N-bis[1-(4-aminophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 4998105
N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenylpyrazolidine-3-carboxamide
CID 178189290

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-aminophenyl)ethylideneamino]-5-phenylpyrazolidine-3-carboxamide?
The IUPAC name of N-[(E)-1-(4-aminophenyl)ethylideneamino]-5-phenylpyrazolidine-3-carboxamide (CID 45053759) is N-[(E)-1-(4-aminophenyl)ethylideneamino]-5-phenylpyrazolidine-3-carboxamide.
What is the SMILES notation for N-[(E)-1-(4-aminophenyl)ethylideneamino]-5-phenylpyrazolidine-3-carboxamide?
The canonical SMILES for N-[(E)-1-(4-aminophenyl)ethylideneamino]-5-phenylpyrazolidine-3-carboxamide is C/C(=N\NC(=O)C1CC(c2ccccc2)NN1)c1ccc(N)cc1.
What is the InChIKey of N-[(E)-1-(4-aminophenyl)ethylideneamino]-5-phenylpyrazolidine-3-carboxamide?
The InChIKey is SJJOJIMTZKHSBQ-UDWIEESQSA-N. The full InChI is InChI=1S/C18H21N5O/c1-12(13-7-9-15(19)10-8-13)20-23-18(24)17-11-16(21-22-17)14-5-3-2-4-6-14/h2-10,16-17,21-22H,11,19H2,1H3,(H,23,24)/b20-12+.
What are the key properties of N-[(E)-1-(4-aminophenyl)ethylideneamino]-5-phenylpyrazolidine-3-carboxamide?
N-[(E)-1-(4-aminophenyl)ethylideneamino]-5-phenylpyrazolidine-3-carboxamide has a molecular weight of 323.40 g/mol, XLogP of 1.72, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-aminophenyl)ethylideneamino]-5-phenylpyrazolidine-3-carboxamide is sourced from PubChem (CID 45053759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).