N-[[2-(3,4-difluorophenyl)-4-fluorophenyl]methyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

C18H11F6N3O — CID 118418865

IUPACN-[[2-(3,4-difluorophenyl)-4-fluorophenyl]methyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1-c1ccc(F)c(F)c1)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C18H11F6N3O/c19-11-3-1-10(12(6-11)9-2-4-14(20)15(21)5-9)7-25-17(28)13-8-26-27-16(13)18(22,23)24/h1-6,8H,7H2,(H,25,28)(H,26,27)
InChIKeyILUSVKCVAXMFOM-UHFFFAOYSA-N
MW399.29 g/mol
LogP4.44
Rot. Bonds4

About N-[[2-(3,4-difluorophenyl)-4-fluorophenyl]methyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

N-[[2-(3,4-difluorophenyl)-4-fluorophenyl]methyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide (PubChem CID 118418865) has the molecular formula C18H11F6N3O and a molecular weight of 399.29 g/mol. Its IUPAC name is N-[[2-(3,4-difluorophenyl)-4-fluorophenyl]methyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(3,4-difluorophenyl)-4-fluorophenyl]methyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
PubChem CID118418865
Molecular FormulaC18H11F6N3O
Molecular Weight399.29 g/mol
Exact Mass399.08
IUPAC NameN-[[2-(3,4-difluorophenyl)-4-fluorophenyl]methyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1-c1ccc(F)c(F)c1)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C18H11F6N3O/c19-11-3-1-10(12(6-11)9-2-4-14(20)15(21)5-9)7-25-17(28)13-8-26-27-16(13)18(22,23)24/h1-6,8H,7H2,(H,25,28)(H,26,27)
InChIKeyILUSVKCVAXMFOM-UHFFFAOYSA-N
XLogP4.44
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4-difluorophenyl)-4-fluorophenyl]methyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[[2-(3,4-difluorophenyl)-4-fluorophenyl]methyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide (CID 118418865) is N-[[2-(3,4-difluorophenyl)-4-fluorophenyl]methyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[[2-(3,4-difluorophenyl)-4-fluorophenyl]methyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[[2-(3,4-difluorophenyl)-4-fluorophenyl]methyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide is O=C(NCc1ccc(F)cc1-c1ccc(F)c(F)c1)c1cn[nH]c1C(F)(F)F.
What is the InChIKey of N-[[2-(3,4-difluorophenyl)-4-fluorophenyl]methyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The InChIKey is ILUSVKCVAXMFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N3O/c19-11-3-1-10(12(6-11)9-2-4-14(20)15(21)5-9)7-25-17(28)13-8-26-27-16(13)18(22,23)24/h1-6,8H,7H2,(H,25,28)(H,26,27).
What are the key properties of N-[[2-(3,4-difluorophenyl)-4-fluorophenyl]methyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
N-[[2-(3,4-difluorophenyl)-4-fluorophenyl]methyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide has a molecular weight of 399.29 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4-difluorophenyl)-4-fluorophenyl]methyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 118418865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).