(6E)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-6-[1-(4-methylthiophen-2-yl)ethylidene]cyclohexa-2,4-dien-1-imine

C23H20FN3S — CID 163887521

IUPAC(6E)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-6-[1-(4-methylthiophen-2-yl)ethylidene]cyclohexa-2,4-dien-1-imine
SMILESC/N=C1\C=CC(c2cn[nH]c2-c2ccc(F)cc2)=C\C1=C(\C)c1cc(C)cs1
InChIInChI=1S/C23H20FN3S/c1-14-10-22(28-13-14)15(2)19-11-17(6-9-21(19)25-3)20-12-26-27-23(20)16-4-7-18(24)8-5-16/h4-13H,1-3H3,(H,26,27)/b19-15+,25-21+
InChIKeyPYROENFNCCSOGE-DZYDGBBMSA-N
MW389.50 g/mol
LogP6.08
Rot. Bonds3

About (6E)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-6-[1-(4-methylthiophen-2-yl)ethylidene]cyclohexa-2,4-dien-1-imine

(6E)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-6-[1-(4-methylthiophen-2-yl)ethylidene]cyclohexa-2,4-dien-1-imine (PubChem CID 163887521) has the molecular formula C23H20FN3S and a molecular weight of 389.50 g/mol. Its IUPAC name is (6E)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-6-[1-(4-methylthiophen-2-yl)ethylidene]cyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(6E)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-6-[1-(4-methylthiophen-2-yl)ethylidene]cyclohexa-2,4-dien-1-imine
PubChem CID163887521
Molecular FormulaC23H20FN3S
Molecular Weight389.50 g/mol
Exact Mass389.14
IUPAC Name(6E)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-6-[1-(4-methylthiophen-2-yl)ethylidene]cyclohexa-2,4-dien-1-imine
SMILESC/N=C1\C=CC(c2cn[nH]c2-c2ccc(F)cc2)=C\C1=C(\C)c1cc(C)cs1
InChIInChI=1S/C23H20FN3S/c1-14-10-22(28-13-14)15(2)19-11-17(6-9-21(19)25-3)20-12-26-27-23(20)16-4-7-18(24)8-5-16/h4-13H,1-3H3,(H,26,27)/b19-15+,25-21+
InChIKeyPYROENFNCCSOGE-DZYDGBBMSA-N
XLogP6.08
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-thiophenyl)-2-propanamine
CID 16190435
3-(2,5-dimethyl-3-thienyl)-1H-pyrazole
CID 3818016
4,5-dihydro-1H-thieno[2,3-g]indazole
CID 13452859
(5S)-5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222419
1-(4-methylbenzyl)-4-[5-(2-thienyl)-1H-pyrazol-3-yl]piperidine
CID 1488673
Cyto6G4
CID 2822152
1-Phenethyl-4-(5-thiophen-2-yl-1H-pyrazol-3-yl)-piperidine
CID 10497179
Propyl-(4,5,6,7-tetrahydro-2H-indazol-5-yl)-(2-thiophen-2-yl-ethyl)-amine
CID 44316823
2-methylsulfanyl-4-phenyl-5-(1H-pyrazol-5-yl)thiophene-3-carbonitrile
CID 2821046
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxy-N-(thiophen-3-ylmethyl)ethanamine
CID 46996306
1-[(3-Fluorophenyl)methyl]-4-phenyl-3-thiophen-2-ylpyrazole
CID 177651802
5-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole
CID 57119693

Frequently Asked Questions

What is the IUPAC name of (6E)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-6-[1-(4-methylthiophen-2-yl)ethylidene]cyclohexa-2,4-dien-1-imine?
The IUPAC name of (6E)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-6-[1-(4-methylthiophen-2-yl)ethylidene]cyclohexa-2,4-dien-1-imine (CID 163887521) is (6E)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-6-[1-(4-methylthiophen-2-yl)ethylidene]cyclohexa-2,4-dien-1-imine.
What is the SMILES notation for (6E)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-6-[1-(4-methylthiophen-2-yl)ethylidene]cyclohexa-2,4-dien-1-imine?
The canonical SMILES for (6E)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-6-[1-(4-methylthiophen-2-yl)ethylidene]cyclohexa-2,4-dien-1-imine is C/N=C1\C=CC(c2cn[nH]c2-c2ccc(F)cc2)=C\C1=C(\C)c1cc(C)cs1.
What is the InChIKey of (6E)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-6-[1-(4-methylthiophen-2-yl)ethylidene]cyclohexa-2,4-dien-1-imine?
The InChIKey is PYROENFNCCSOGE-DZYDGBBMSA-N. The full InChI is InChI=1S/C23H20FN3S/c1-14-10-22(28-13-14)15(2)19-11-17(6-9-21(19)25-3)20-12-26-27-23(20)16-4-7-18(24)8-5-16/h4-13H,1-3H3,(H,26,27)/b19-15+,25-21+.
What are the key properties of (6E)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-6-[1-(4-methylthiophen-2-yl)ethylidene]cyclohexa-2,4-dien-1-imine?
(6E)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-6-[1-(4-methylthiophen-2-yl)ethylidene]cyclohexa-2,4-dien-1-imine has a molecular weight of 389.50 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-6-[1-(4-methylthiophen-2-yl)ethylidene]cyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 163887521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).