3-(difluoromethyl)-1-methyl-N-[5-(3-methylbutoxy)naphthalen-1-yl]pyrazole-4-carbothioamide

C21H23F2N3OS — CID 162689523

IUPAC3-(difluoromethyl)-1-methyl-N-[5-(3-methylbutoxy)naphthalen-1-yl]pyrazole-4-carbothioamide
SMILESCC(C)CCOc1cccc2c(NC(=S)c3cn(C)nc3C(F)F)cccc12
InChIInChI=1S/C21H23F2N3OS/c1-13(2)10-11-27-18-9-5-6-14-15(18)7-4-8-17(14)24-21(28)16-12-26(3)25-19(16)20(22)23/h4-9,12-13,20H,10-11H2,1-3H3,(H,24,28)
InChIKeyFXIIJIQHOPYMEE-UHFFFAOYSA-N
MW403.50 g/mol
LogP5.72
Rot. Bonds7

About 3-(difluoromethyl)-1-methyl-N-[5-(3-methylbutoxy)naphthalen-1-yl]pyrazole-4-carbothioamide

3-(difluoromethyl)-1-methyl-N-[5-(3-methylbutoxy)naphthalen-1-yl]pyrazole-4-carbothioamide (PubChem CID 162689523) has the molecular formula C21H23F2N3OS and a molecular weight of 403.50 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methyl-N-[5-(3-methylbutoxy)naphthalen-1-yl]pyrazole-4-carbothioamide.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methyl-N-[5-(3-methylbutoxy)naphthalen-1-yl]pyrazole-4-carbothioamide
PubChem CID162689523
Molecular FormulaC21H23F2N3OS
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name3-(difluoromethyl)-1-methyl-N-[5-(3-methylbutoxy)naphthalen-1-yl]pyrazole-4-carbothioamide
SMILESCC(C)CCOc1cccc2c(NC(=S)c3cn(C)nc3C(F)F)cccc12
InChIInChI=1S/C21H23F2N3OS/c1-13(2)10-11-27-18-9-5-6-14-15(18)7-4-8-17(14)24-21(28)16-12-26(3)25-19(16)20(22)23/h4-9,12-13,20H,10-11H2,1-3H3,(H,24,28)
InChIKeyFXIIJIQHOPYMEE-UHFFFAOYSA-N
XLogP5.72
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethyl)-1-methyl-N-(5-propan-2-yloxynaphthalen-1-yl)pyrazole-4-carboxamide
CID 162689526
3-(difluoromethyl)-1-methyl-N-(2-methyl-3-pentoxyphenyl)pyrazole-4-carboxamide
CID 175098162
N-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carbothioamide
CID 19754686
3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;2-(1,1,2,2-tetrafluoroethoxy)aniline
CID 162621656
N-(2-carbamoylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 174988541
3-(difluoromethyl)-1-methyl-N-(2-methyl-3-pentan-3-yloxyphenyl)pyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride;2-methyl-3-pentan-3-yloxyaniline
CID 159396689
2-methoxy-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 43757861
3-(difluoromethyl)-1-methyl-N-[7-[(2,3,4-trifluorophenyl)methoxy]naphthalen-1-yl]pyrazole-4-carboxamide
CID 162689498
1-ethyl-2,3-bis(3-methylbutoxy)benzene
CID 91472485
3-(difluoromethyl)-1-methyl-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]pyrazole-4-carboxamide
CID 59559816
3-(difluoromethyl)-N-[2-(4-iodophenyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 66920609
N-[(2-chlorophenyl)carbamoyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 141486754

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methyl-N-[5-(3-methylbutoxy)naphthalen-1-yl]pyrazole-4-carbothioamide?
The IUPAC name of 3-(difluoromethyl)-1-methyl-N-[5-(3-methylbutoxy)naphthalen-1-yl]pyrazole-4-carbothioamide (CID 162689523) is 3-(difluoromethyl)-1-methyl-N-[5-(3-methylbutoxy)naphthalen-1-yl]pyrazole-4-carbothioamide.
What is the SMILES notation for 3-(difluoromethyl)-1-methyl-N-[5-(3-methylbutoxy)naphthalen-1-yl]pyrazole-4-carbothioamide?
The canonical SMILES for 3-(difluoromethyl)-1-methyl-N-[5-(3-methylbutoxy)naphthalen-1-yl]pyrazole-4-carbothioamide is CC(C)CCOc1cccc2c(NC(=S)c3cn(C)nc3C(F)F)cccc12.
What is the InChIKey of 3-(difluoromethyl)-1-methyl-N-[5-(3-methylbutoxy)naphthalen-1-yl]pyrazole-4-carbothioamide?
The InChIKey is FXIIJIQHOPYMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3OS/c1-13(2)10-11-27-18-9-5-6-14-15(18)7-4-8-17(14)24-21(28)16-12-26(3)25-19(16)20(22)23/h4-9,12-13,20H,10-11H2,1-3H3,(H,24,28).
What are the key properties of 3-(difluoromethyl)-1-methyl-N-[5-(3-methylbutoxy)naphthalen-1-yl]pyrazole-4-carbothioamide?
3-(difluoromethyl)-1-methyl-N-[5-(3-methylbutoxy)naphthalen-1-yl]pyrazole-4-carbothioamide has a molecular weight of 403.50 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-methyl-N-[5-(3-methylbutoxy)naphthalen-1-yl]pyrazole-4-carbothioamide is sourced from PubChem (CID 162689523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).