N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide

C29H27FN6O3 — CID 136713177

IUPACN-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N\NC(=O)/C(=C/c1ccc(N(C)C)cc1)NC(=O)c1cccc(F)c1
InChIInChI=1S/C29H27FN6O3/c1-19-25(29(39)36(34-19)24-10-5-4-6-11-24)18-31-33-28(38)26(16-20-12-14-23(15-13-20)35(2)3)32-27(37)21-8-7-9-22(30)17-21/h4-18,34H,1-3H3,(H,32,37)(H,33,38)/b26-16-,31-18-
InChIKeyGVOZETZLQMNINC-LFPUEGMISA-N
MW526.57 g/mol
LogP3.60
Rot. Bonds8

About N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide

N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide (PubChem CID 136713177) has the molecular formula C29H27FN6O3 and a molecular weight of 526.57 g/mol. Its IUPAC name is N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
PubChem CID136713177
Molecular FormulaC29H27FN6O3
Molecular Weight526.57 g/mol
Exact Mass526.21
IUPAC NameN-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N\NC(=O)/C(=C/c1ccc(N(C)C)cc1)NC(=O)c1cccc(F)c1
InChIInChI=1S/C29H27FN6O3/c1-19-25(29(39)36(34-19)24-10-5-4-6-11-24)18-31-33-28(38)26(16-20-12-14-23(15-13-20)35(2)3)32-27(37)21-8-7-9-22(30)17-21/h4-18,34H,1-3H3,(H,32,37)(H,33,38)/b26-16-,31-18-
InChIKeyGVOZETZLQMNINC-LFPUEGMISA-N
XLogP3.60
TPSA111.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
CID 135578933
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
CID 3128073
[4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 43907119
4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 135579257
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(2-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5099487
N-[1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135684223
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CID 129439649
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 2882258
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3096619
N-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46496700
N-[1-[4-(dimethylamino)phenyl]-3-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3892833
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135900978

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide (CID 136713177) is N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N\NC(=O)/C(=C/c1ccc(N(C)C)cc1)NC(=O)c1cccc(F)c1.
What is the InChIKey of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
The InChIKey is GVOZETZLQMNINC-LFPUEGMISA-N. The full InChI is InChI=1S/C29H27FN6O3/c1-19-25(29(39)36(34-19)24-10-5-4-6-11-24)18-31-33-28(38)26(16-20-12-14-23(15-13-20)35(2)3)32-27(37)21-8-7-9-22(30)17-21/h4-18,34H,1-3H3,(H,32,37)(H,33,38)/b26-16-,31-18-.
What are the key properties of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide has a molecular weight of 526.57 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 136713177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).