3-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide

C18H8F7N3O3 — CID 19513305

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C18H8F7N3O3/c19-12-11(18(23,24)25)13(20)15(22)16(14(12)21)26-17(29)8-4-7(27-28-8)6-1-2-9-10(3-6)31-5-30-9/h1-4H,5H2,(H,26,29)(H,27,28)
InChIKeyVVDKLYBZVSHPSH-UHFFFAOYSA-N
MW447.27 g/mol
LogP4.63
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 19513305) has the molecular formula C18H8F7N3O3 and a molecular weight of 447.27 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide
PubChem CID19513305
Molecular FormulaC18H8F7N3O3
Molecular Weight447.27 g/mol
Exact Mass447.05
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C18H8F7N3O3/c19-12-11(18(23,24)25)13(20)15(22)16(14(12)21)26-17(29)8-4-7(27-28-8)6-1-2-9-10(3-6)31-5-30-9/h1-4H,5H2,(H,26,29)(H,27,28)
InChIKeyVVDKLYBZVSHPSH-UHFFFAOYSA-N
XLogP4.63
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.27
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide
CID 853504
3-(1,3-benzodioxol-5-yl)-N-[2-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 19513329
3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide
CID 19513302
3-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513234
3-(1,3-benzodioxol-5-yl)-N-[4-(difluoromethoxy)-2-methylphenyl]-1H-pyrazole-5-carboxamide
CID 19513359
3-(1,3-benzodioxol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19513379
3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 19513308
3-(1,3-benzodioxol-5-yl)-N-(4-methyl-2-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19513232
propan-2-yl 2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19513230
3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513387
3-(1,3-benzodioxol-5-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513403
3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1H-pyrazole-5-carboxamide
CID 46969654

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide (CID 19513305) is 3-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide is O=C(Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1cc(-c2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is VVDKLYBZVSHPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F7N3O3/c19-12-11(18(23,24)25)13(20)15(22)16(14(12)21)26-17(29)8-4-7(27-28-8)6-1-2-9-10(3-6)31-5-30-9/h1-4H,5H2,(H,26,29)(H,27,28).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 447.27 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19513305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).