N-[(E)-1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide

C23H25N5O5 — CID 135728787

IUPACN-[(E)-1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
SMILESCOc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C(C)=N/NC(=O)CC(C)C)cc1
InChIInChI=1S/C23H25N5O5/c1-14(2)13-20(29)25-24-15(3)21-22(16-5-11-19(33-4)12-6-16)26-27(23(21)30)17-7-9-18(10-8-17)28(31)32/h5-12,14,26H,13H2,1-4H3,(H,25,29)/b24-15+
InChIKeyOAMAFFVPEGINIB-BUVRLJJBSA-N
MW451.48 g/mol
LogP3.64
Rot. Bonds8

About N-[(E)-1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide

N-[(E)-1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide (PubChem CID 135728787) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is N-[(E)-1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(E)-1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
PubChem CID135728787
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC NameN-[(E)-1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
SMILESCOc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C(C)=N/NC(=O)CC(C)C)cc1
InChIInChI=1S/C23H25N5O5/c1-14(2)13-20(29)25-24-15(3)21-22(16-5-11-19(33-4)12-6-16)26-27(23(21)30)17-7-9-18(10-8-17)28(31)32/h5-12,14,26H,13H2,1-4H3,(H,25,29)/b24-15+
InChIKeyOAMAFFVPEGINIB-BUVRLJJBSA-N
XLogP3.64
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
CID 136762055
N-[1-[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
CID 137157750
methyl 2-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137090271
3-methyl-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]butanamide
CID 135644575
4-(N-cyclopentyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135728700
methyl 4,5-dimethoxy-2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135728909
2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135629004
dimethyl 2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzene-1,4-dicarboxylate
CID 135728905
5-(4-methoxyphenyl)-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 137025198
4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135728896
5-(4-methoxyphenyl)-4-[C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 137025218
4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135643696

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide?
The IUPAC name of N-[(E)-1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide (CID 135728787) is N-[(E)-1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide.
What is the SMILES notation for N-[(E)-1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide?
The canonical SMILES for N-[(E)-1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide is COc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C(C)=N/NC(=O)CC(C)C)cc1.
What is the InChIKey of N-[(E)-1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide?
The InChIKey is OAMAFFVPEGINIB-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-14(2)13-20(29)25-24-15(3)21-22(16-5-11-19(33-4)12-6-16)26-27(23(21)30)17-7-9-18(10-8-17)28(31)32/h5-12,14,26H,13H2,1-4H3,(H,25,29)/b24-15+.
What are the key properties of N-[(E)-1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide?
N-[(E)-1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide has a molecular weight of 451.48 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide is sourced from PubChem (CID 135728787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).