N-[(Z)-[(E)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)but-3-en-2-ylidene]amino]-N-phenylformamide

C22H22N4O2 — CID 136609059

IUPACN-[(Z)-[(E)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)but-3-en-2-ylidene]amino]-N-phenylformamide
SMILESCC(=N/N(C=O)c1ccccc1)/C(C)=C/c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C22H22N4O2/c1-16(17(2)23-25(15-27)19-10-6-4-7-11-19)14-21-18(3)24-26(22(21)28)20-12-8-5-9-13-20/h4-15,24H,1-3H3/b16-14+,23-17-
InChIKeyONIKSOOMJINNAB-WWZYOZMISA-N
MW374.44 g/mol
LogP3.92
Rot. Bonds6

About N-[(Z)-[(E)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)but-3-en-2-ylidene]amino]-N-phenylformamide

N-[(Z)-[(E)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)but-3-en-2-ylidene]amino]-N-phenylformamide (PubChem CID 136609059) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-[(Z)-[(E)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)but-3-en-2-ylidene]amino]-N-phenylformamide.

Molecular Properties

Compound NameN-[(Z)-[(E)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)but-3-en-2-ylidene]amino]-N-phenylformamide
PubChem CID136609059
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC NameN-[(Z)-[(E)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)but-3-en-2-ylidene]amino]-N-phenylformamide
SMILESCC(=N/N(C=O)c1ccccc1)/C(C)=C/c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C22H22N4O2/c1-16(17(2)23-25(15-27)19-10-6-4-7-11-19)14-21-18(3)24-26(22(21)28)20-12-8-5-9-13-20/h4-15,24H,1-3H3/b16-14+,23-17-
InChIKeyONIKSOOMJINNAB-WWZYOZMISA-N
XLogP3.92
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-4-[(phenylamino)methylene]-
CID 107513
C.I. Solvent Yellow 93
CID 5705091
2,4-Dihydro-4-[(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-YL)methylene]-5-methyl-2-phenyl-3H-pyrazol-3-one
CID 1070531
(4E)-5,5'-Dimethyl-2,2'-diphenyl-4,4'-bipyrazole-3,3'(2H,2'H)-dione
CID 2825117
4-[(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 1130374
5-methyl-3-oxo-N,2-diphenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
CID 2384714
4-[(1,5-Dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)methyl]-1,2-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one
CID 85930
(4Z)-4-{[(3-fluorophenyl)amino]methylidene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 950433
(Z)-3-methyl-4-((phenethylamino)methylene)-1-phenyl-1H-pyrazol-5(4H)-one
CID 2927970
N'-[1-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)ethyl]benzohydrazide
CID 135411765
methyl {(4Z)-5-oxo-1-phenyl-4-[1-(phenylamino)ethylidene]-4,5-dihydro-1H-pyrazol-3-yl}acetate
CID 135414997
(4Z)-2-(4-fluorophenyl)-4-{[(3-fluorophenyl)amino]methylene}-5-propyl-2,4-dihydro-3H-pyrazol-3-one
CID 705851

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(E)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)but-3-en-2-ylidene]amino]-N-phenylformamide?
The IUPAC name of N-[(Z)-[(E)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)but-3-en-2-ylidene]amino]-N-phenylformamide (CID 136609059) is N-[(Z)-[(E)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)but-3-en-2-ylidene]amino]-N-phenylformamide.
What is the SMILES notation for N-[(Z)-[(E)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)but-3-en-2-ylidene]amino]-N-phenylformamide?
The canonical SMILES for N-[(Z)-[(E)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)but-3-en-2-ylidene]amino]-N-phenylformamide is CC(=N/N(C=O)c1ccccc1)/C(C)=C/c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of N-[(Z)-[(E)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)but-3-en-2-ylidene]amino]-N-phenylformamide?
The InChIKey is ONIKSOOMJINNAB-WWZYOZMISA-N. The full InChI is InChI=1S/C22H22N4O2/c1-16(17(2)23-25(15-27)19-10-6-4-7-11-19)14-21-18(3)24-26(22(21)28)20-12-8-5-9-13-20/h4-15,24H,1-3H3/b16-14+,23-17-.
What are the key properties of N-[(Z)-[(E)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)but-3-en-2-ylidene]amino]-N-phenylformamide?
N-[(Z)-[(E)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)but-3-en-2-ylidene]amino]-N-phenylformamide has a molecular weight of 374.44 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(E)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)but-3-en-2-ylidene]amino]-N-phenylformamide is sourced from PubChem (CID 136609059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).