N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H15F4N3O3 — CID 30795852

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1cnn(-c2ccccc2F)c1C(F)(F)F
InChIInChI=1S/C20H15F4N3O3/c21-14-4-1-2-5-15(14)27-18(20(22,23)24)13(11-25-27)19(28)26-12-6-7-16-17(10-12)30-9-3-8-29-16/h1-2,4-7,10-11H,3,8-9H2,(H,26,28)
InChIKeyYJUVAFXVLFBWAZ-UHFFFAOYSA-N
MW421.35 g/mol
LogP4.44
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 30795852) has the molecular formula C20H15F4N3O3 and a molecular weight of 421.35 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID30795852
Molecular FormulaC20H15F4N3O3
Molecular Weight421.35 g/mol
Exact Mass421.10
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1cnn(-c2ccccc2F)c1C(F)(F)F
InChIInChI=1S/C20H15F4N3O3/c21-14-4-1-2-5-15(14)27-18(20(22,23)24)13(11-25-27)19(28)26-12-6-7-16-17(10-12)30-9-3-8-29-16/h1-2,4-7,10-11H,3,8-9H2,(H,26,28)
InChIKeyYJUVAFXVLFBWAZ-UHFFFAOYSA-N
XLogP4.44
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 30795852) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1ccc2c(c1)OCCCO2)c1cnn(-c2ccccc2F)c1C(F)(F)F.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is YJUVAFXVLFBWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O3/c21-14-4-1-2-5-15(14)27-18(20(22,23)24)13(11-25-27)19(28)26-12-6-7-16-17(10-12)30-9-3-8-29-16/h1-2,4-7,10-11H,3,8-9H2,(H,26,28).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 421.35 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 30795852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).