3-(7-fluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide

C19H11F7N4O3 — CID 171093728

IUPAC3-(7-fluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)c3c2OCO3)c(C(F)(F)F)c1C(=O)Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C19H11F7N4O3/c1-30-14(17(31)28-8-4-5-27-11(6-8)18(21,22)23)12(19(24,25)26)13(29-30)9-2-3-10(20)16-15(9)32-7-33-16/h2-6H,7H2,1H3,(H,27,28,31)
InChIKeyNLMSNRFYJFFFHA-UHFFFAOYSA-N
MW476.31 g/mol
LogP4.64
Rot. Bonds3

About 3-(7-fluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide

3-(7-fluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide (PubChem CID 171093728) has the molecular formula C19H11F7N4O3 and a molecular weight of 476.31 g/mol. Its IUPAC name is 3-(7-fluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(7-fluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
PubChem CID171093728
Molecular FormulaC19H11F7N4O3
Molecular Weight476.31 g/mol
Exact Mass476.07
IUPAC Name3-(7-fluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)c3c2OCO3)c(C(F)(F)F)c1C(=O)Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C19H11F7N4O3/c1-30-14(17(31)28-8-4-5-27-11(6-8)18(21,22)23)12(19(24,25)26)13(29-30)9-2-3-10(20)16-15(9)32-7-33-16/h2-6H,7H2,1H3,(H,27,28,31)
InChIKeyNLMSNRFYJFFFHA-UHFFFAOYSA-N
XLogP4.64
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.31
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-2-pyrazolo[1,5-a]pyridinecarboxamide
CID 9550757
US11034658, Example 23
CID 162370418
N-(3,4-dimethoxybenzyl)pyrazolo[1,5-a]pyridine-2-carboxamide
CID 16024909
5-(1,3-benzodioxol-4-ylmethyl)-1-(2-phenylethyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 26224167
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide
CID 42601300
4-(2-(benzo[d][1,3]dioxol-5-yl)ethylamino)-1-methyl-N-(3-(trifluoromethyl)phenyl)-1H-pyrazole-5-carboxamide
CID 44439461
3-(5-fluoro-2-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)-1H-pyrazole-5-carboxamide
CID 46942499
(E)-3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-1-pyridin-2-ylprop-2-en-1-one
CID 137641096
US9586948, Example 21
CID 117871895
3-(1,3-benzodioxol-5-yl)-N'-(3-pyridinylmethylene)-1H-pyrazole-5-carbohydrazide
CID 5410332
N-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide
CID 23723323
4-(2-(benzo[d][1,3]dioxol-5-yl)ethylamino)-1-methyl-N-(4-(trifluoromethyl)phenyl)-1H-pyrazole-5-carboxamide
CID 44439462

Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
The IUPAC name of 3-(7-fluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide (CID 171093728) is 3-(7-fluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(7-fluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(7-fluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide is Cn1nc(-c2ccc(F)c3c2OCO3)c(C(F)(F)F)c1C(=O)Nc1ccnc(C(F)(F)F)c1.
What is the InChIKey of 3-(7-fluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
The InChIKey is NLMSNRFYJFFFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F7N4O3/c1-30-14(17(31)28-8-4-5-27-11(6-8)18(21,22)23)12(19(24,25)26)13(29-30)9-2-3-10(20)16-15(9)32-7-33-16/h2-6H,7H2,1H3,(H,27,28,31).
What are the key properties of 3-(7-fluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
3-(7-fluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide has a molecular weight of 476.31 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide is sourced from PubChem (CID 171093728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).