N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-5-methyl-1,3-thiazole-4-carboxamide

C19H17F3N4OS — CID 123490313

IUPACN-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-5-methyl-1,3-thiazole-4-carboxamide
SMILESC=CCC(F)(F)c1cc(-c2ccc(NC(=O)c3ncsc3C)cc2F)n(C)n1
InChIInChI=1S/C19H17F3N4OS/c1-4-7-19(21,22)16-9-15(26(3)25-16)13-6-5-12(8-14(13)20)24-18(27)17-11(2)28-10-23-17/h4-6,8-10H,1,7H2,2-3H3,(H,24,27)
InChIKeyRHDNXPMZZYNPEI-UHFFFAOYSA-N
MW406.43 g/mol
LogP4.91
Rot. Bonds6

About N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-5-methyl-1,3-thiazole-4-carboxamide

N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 123490313) has the molecular formula C19H17F3N4OS and a molecular weight of 406.43 g/mol. Its IUPAC name is N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-5-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-5-methyl-1,3-thiazole-4-carboxamide
PubChem CID123490313
Molecular FormulaC19H17F3N4OS
Molecular Weight406.43 g/mol
Exact Mass406.11
IUPAC NameN-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-5-methyl-1,3-thiazole-4-carboxamide
SMILESC=CCC(F)(F)c1cc(-c2ccc(NC(=O)c3ncsc3C)cc2F)n(C)n1
InChIInChI=1S/C19H17F3N4OS/c1-4-7-19(21,22)16-9-15(26(3)25-16)13-6-5-12(8-14(13)20)24-18(27)17-11(2)28-10-23-17/h4-6,8-10H,1,7H2,2-3H3,(H,24,27)
InChIKeyRHDNXPMZZYNPEI-UHFFFAOYSA-N
XLogP4.91
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-3-methylpyridine-4-carboxamide
CID 123183340
4-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-5-methyl-1,2-thiazole-3-carboxamide
CID 90393685
N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 90393640
N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-methyl-1,2-thiazole-4-carboxamide
CID 90395928
4-ethyl-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,2-thiazole-5-carboxamide
CID 90393649
2,4-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide
CID 90393863
N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 90393664
N-(4-bromophenyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 110859671
N-(3,5-dimethylphenyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 110857431
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 166326972
5-methyl-N-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 110858119
3-fluoro-N-[(4-methyl-3-pyridinyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline
CID 71554165

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-5-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-5-methyl-1,3-thiazole-4-carboxamide (CID 123490313) is N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-5-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-5-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-5-methyl-1,3-thiazole-4-carboxamide is C=CCC(F)(F)c1cc(-c2ccc(NC(=O)c3ncsc3C)cc2F)n(C)n1.
What is the InChIKey of N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-5-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is RHDNXPMZZYNPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4OS/c1-4-7-19(21,22)16-9-15(26(3)25-16)13-6-5-12(8-14(13)20)24-18(27)17-11(2)28-10-23-17/h4-6,8-10H,1,7H2,2-3H3,(H,24,27).
What are the key properties of N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-5-methyl-1,3-thiazole-4-carboxamide?
N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 406.43 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(1,1-difluorobut-3-enyl)-1-methylpyrazol-5-yl]-3-fluorophenyl]-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123490313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).