2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]pyrazole-3-carboxamide

C19H13F4N3O3 — CID 90395921

IUPAC2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]pyrazole-3-carboxamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3ccnn3C(F)F)cc1)OC(F)(F)O2
InChIInChI=1S/C19H13F4N3O3/c1-10-8-15-16(29-19(22,23)28-15)9-13(10)11-2-4-12(5-3-11)25-17(27)14-6-7-24-26(14)18(20)21/h2-9,18H,1H3,(H,25,27)
InChIKeyRAFIHSNLYJRZKV-UHFFFAOYSA-N
MW407.32 g/mol
LogP4.83
Rot. Bonds4

About 2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]pyrazole-3-carboxamide

2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]pyrazole-3-carboxamide (PubChem CID 90395921) has the molecular formula C19H13F4N3O3 and a molecular weight of 407.32 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]pyrazole-3-carboxamide
PubChem CID90395921
Molecular FormulaC19H13F4N3O3
Molecular Weight407.32 g/mol
Exact Mass407.09
IUPAC Name2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]pyrazole-3-carboxamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3ccnn3C(F)F)cc1)OC(F)(F)O2
InChIInChI=1S/C19H13F4N3O3/c1-10-8-15-16(29-19(22,23)28-15)9-13(10)11-2-4-12(5-3-11)25-17(27)14-6-7-24-26(14)18(20)21/h2-9,18H,1H3,(H,25,27)
InChIKeyRAFIHSNLYJRZKV-UHFFFAOYSA-N
XLogP4.83
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Lipid Droplet Inhibitor ML360
CID 70789742
N-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazole-3-carboxamide
CID 6467973
N'-[(1Z)-1-(1,3-benzodioxol-5-yl)ethylidene]-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide
CID 5991035
4-(2-(benzo[d][1,3]dioxol-5-yl)ethylamino)-1-methyl-N-(3-(trifluoromethyl)phenyl)-1H-pyrazole-5-carboxamide
CID 44439461
2-[2-(3,4-Dimethoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16028262
N-(2,5-difluorophenyl)-2-(2-(3,4-dimethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5(4H)-yl)acetamide
CID 16028280
2-(2-(3,4-dimethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5(4H)-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 16956988
4-(2-(benzo[d][1,3]dioxol-5-yl)ethylamino)-1-methyl-N-(4-(trifluoromethyl)phenyl)-1H-pyrazole-5-carboxamide
CID 44439462
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{4-methyl-7-oxo-1-phenyl-1H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl}acetamide
CID 16846155
N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-(1-(2,4-dimethylphenyl)-4-methyl-7-oxo-1H-pyrazolo[3,4-d]pyridazin-6(7H)-yl)acetamide
CID 16846703
N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-(1-(tert-butyl)-4-methyl-7-oxo-1H-pyrazolo[3,4-d]pyridazin-6(7H)-yl)acetamide
CID 44036845
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 4026959

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]pyrazole-3-carboxamide (CID 90395921) is 2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]pyrazole-3-carboxamide is Cc1cc2c(cc1-c1ccc(NC(=O)c3ccnn3C(F)F)cc1)OC(F)(F)O2.
What is the InChIKey of 2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]pyrazole-3-carboxamide?
The InChIKey is RAFIHSNLYJRZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N3O3/c1-10-8-15-16(29-19(22,23)28-15)9-13(10)11-2-4-12(5-3-11)25-17(27)14-6-7-24-26(14)18(20)21/h2-9,18H,1H3,(H,25,27).
What are the key properties of 2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]pyrazole-3-carboxamide?
2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]pyrazole-3-carboxamide has a molecular weight of 407.32 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 90395921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).