N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine

C21H22FN5OS — CID 42289401

IUPACN-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine
SMILESCc1ccc(-c2nn(-c3cccc(F)c3)cc2CNCCSc2nccn2C)o1
InChIInChI=1S/C21H22FN5OS/c1-15-6-7-19(28-15)20-16(13-23-9-11-29-21-24-8-10-26(21)2)14-27(25-20)18-5-3-4-17(22)12-18/h3-8,10,12,14,23H,9,11,13H2,1-2H3
InChIKeyUCAUSJBLLHQERC-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.20
Rot. Bonds8

About N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine

N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine (PubChem CID 42289401) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine
PubChem CID42289401
Molecular FormulaC21H22FN5OS
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC NameN-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine
SMILESCc1ccc(-c2nn(-c3cccc(F)c3)cc2CNCCSc2nccn2C)o1
InChIInChI=1S/C21H22FN5OS/c1-15-6-7-19(28-15)20-16(13-23-9-11-29-21-24-8-10-26(21)2)14-27(25-20)18-5-3-4-17(22)12-18/h3-8,10,12,14,23H,9,11,13H2,1-2H3
InChIKeyUCAUSJBLLHQERC-UHFFFAOYSA-N
XLogP4.20
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-Dimethyl-1H-pyrazol-4-yl)-3-(4-furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-propionamide
CID 651896
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide
CID 3148158
1-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-4-pyridin-2-ylpiperazine
CID 16187231
N-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]propan-2-amine
CID 16187303
N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-{[4-(2-furyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}-N-methylacetamide
CID 1152703
N-(1-Ethyl-5-methyl-1H-pyrazol-4-ylmethyl)-3-(4-furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-propionamide
CID 1164866
N-(1-Ethyl-1H-pyrazol-4-ylmethyl)-3-(4-furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-propionamide
CID 3148116
(2Z,5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136065698
N-[(1-ethylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide
CID 3148157
1-[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylmethanamine
CID 42196597
3-[4-phenyl-5-[5-(1H-pyrazol-5-yl)furan-2-yl]imidazol-1-yl]propan-1-ol
CID 50956519
4-(3-(5-Methylfuran-2-yl)-1-phenyl-1h-pyrazol-4-yl)-3,4-dihydrobenzo[4,5]imidazo[1,2-a][1,3,5]triazin-2-amine
CID 135569941

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine?
The IUPAC name of N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine (CID 42289401) is N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine.
What is the SMILES notation for N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine?
The canonical SMILES for N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine is Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CNCCSc2nccn2C)o1.
What is the InChIKey of N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine?
The InChIKey is UCAUSJBLLHQERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5OS/c1-15-6-7-19(28-15)20-16(13-23-9-11-29-21-24-8-10-26(21)2)14-27(25-20)18-5-3-4-17(22)12-18/h3-8,10,12,14,23H,9,11,13H2,1-2H3.
What are the key properties of N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine?
N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine has a molecular weight of 411.51 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine is sourced from PubChem (CID 42289401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).