3-amino-N-[(E)-1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide

C23H27N5O2 — CID 137158426

IUPAC3-amino-N-[(E)-1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1cccc(N)c1)c1c(C)[nH]n(-c2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C23H27N5O2/c1-14(25-26-21(29)16-7-6-8-18(24)13-16)20-15(2)27-28(22(20)30)19-11-9-17(10-12-19)23(3,4)5/h6-13,27H,24H2,1-5H3,(H,26,29)/b25-14+
InChIKeyPAOYGIDWJJSDRO-AFUMVMLFSA-N
MW405.50 g/mol
LogP3.51
Rot. Bonds4

About 3-amino-N-[(E)-1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide

3-amino-N-[(E)-1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide (PubChem CID 137158426) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-amino-N-[(E)-1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide.

Molecular Properties

Compound Name3-amino-N-[(E)-1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
PubChem CID137158426
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name3-amino-N-[(E)-1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1cccc(N)c1)c1c(C)[nH]n(-c2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C23H27N5O2/c1-14(25-26-21(29)16-7-6-8-18(24)13-16)20-15(2)27-28(22(20)30)19-11-9-17(10-12-19)23(3,4)5/h6-13,27H,24H2,1-5H3,(H,26,29)/b25-14+
InChIKeyPAOYGIDWJJSDRO-AFUMVMLFSA-N
XLogP3.51
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide
CID 136636447
3-bromo-N-[(Z)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
CID 135648521
N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide
CID 135411764
N-[1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-hydroxybenzamide
CID 136610246
3-amino-N-[1-[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethylideneamino]benzamide;4-tert-butyl-N-[1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide;2,4-dihydroxy-N-[1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide;2,4-dihydroxy-N-[1-(5-methyl-3-oxo-2-pyridin-2-yl-1H-pyrazol-4-yl)ethylideneamino]benzamide;N-[1-(5-methyl-3-oxo-2-pyridin-2-yl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide
CID 158105333
3-hydroxy-N-[1-[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethylideneamino]naphthalene-2-carboxamide
CID 136659082
N-[1-[2-[3-(fluoromethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide
CID 173466399
N-[(E)-1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-nitrobenzamide
CID 137035235
2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 136601539
N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-(2-oxoethyl)piperazine-1-carbothioamide
CID 173382973
3-amino-N-[(Z)-1-(furan-2-yl)ethylideneamino]benzamide
CID 5391882
4-amino-N-[1-(4-tert-butylphenyl)ethylideneamino]benzamide
CID 3435127

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(E)-1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide?
The IUPAC name of 3-amino-N-[(E)-1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide (CID 137158426) is 3-amino-N-[(E)-1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide.
What is the SMILES notation for 3-amino-N-[(E)-1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide?
The canonical SMILES for 3-amino-N-[(E)-1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide is C/C(=N\NC(=O)c1cccc(N)c1)c1c(C)[nH]n(-c2ccc(C(C)(C)C)cc2)c1=O.
What is the InChIKey of 3-amino-N-[(E)-1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide?
The InChIKey is PAOYGIDWJJSDRO-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-14(25-26-21(29)16-7-6-8-18(24)13-16)20-15(2)27-28(22(20)30)19-11-9-17(10-12-19)23(3,4)5/h6-13,27H,24H2,1-5H3,(H,26,29)/b25-14+.
What are the key properties of 3-amino-N-[(E)-1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide?
3-amino-N-[(E)-1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide has a molecular weight of 405.50 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(E)-1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide is sourced from PubChem (CID 137158426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).